头像
舒华兵 副教授

理学院

通讯地址：江苏科技大学理学院

个人邮箱：shb1122@outlook.com

邮政编码：212002

办公地点：理学院-文理楼

传真：

  • 个人简介

  • 研究方向

  • 科研团队

  • 科研项目

  • 获奖动态

  • 教学随笔

  • 教育经历

  • 课程教学

  • 论文著作

  • 科研论文

  • 科研横向项目

  • 科研纵向项目

  • 科研专利

  • 科研动物专利


  • 1.舒华兵，江苏淮安人。


    2.2013年春季-2016年春季就读于东南大学物理学院，于2016年06月获得东南大学理学博士学位。


    3.2016年06月入职江苏科技大学，主要从事低维纳米材料电子和光学性质的理论研究，主要承担大学物理及计算物理的教学工作。


    4.2014-2025年间发表期刊科研论文81篇，2022、2023、2024入选斯坦福大学全球前2%顶尖科学家榜单。


  • 主要从事低维纳米材料电子和光学性质的理论研究。

    • 论文著作

      论文列表





      2025年

      (84)

      (83)

      (82) 

      (81) Ren, Kai; Zhuang, Zilong; Wang, Ke; Wei, Yu; Li, Jianping; Shu, Huabing* Machine Learning Speeds up Predicting the Mechanical Properties of SiC Nanophononic Heterostructures, Journal of Physical Chemistry C, 2025, 129 (34), 15462-15470. (IF: 3.189)

      (80) Shu, Huabing*; Xu, Haiying Effects of strain on the stability, electronic, and optical properties of new h-BC2N: a many-body study, Phys. Chem. Chem. Phys., 2025, 27, 16972-16979. (IF: 2.908)

      (79) Shu, Huabing*; Xu, Haiying Stability and electro-optical properties of the hydrogen-functionalized monolayer BC3H3: a theoretical study, J. Mater. Chem. C, 2025, 13, 17259-17269. (IF: 5.217)

      (78) Chen, Lanqing; Guo, Jiyuan; Tan, Xiangxiang; Tao, Fengjie; Shu, Huabing  Promising anchoring performance and electric field modulation effect of 2D C5N3 in Lithium-sulfur batteries, Journal of Alloys and Compounds, 2025, 1036, 181682.  (IF: 6.222)

      (77) Huabing Shu* Assessing stability and optoelectronic properties of 2D carbon-boron compounds under elastic strains, Surfaces and Interfaces, 2025, 68, 106702. (IF: 6.204)

      (76) Huabing Shu* Exploring electro-optical properties of novel two-dimensional disilicon carbide through strain engineering, Journal of Materials Science, 2025, 60, 5459-5472. (IF: 3.855) 

      (75) Huabing Shu* Strain-driven tunable electronic and optical properties of bilayer MoSi2N4: A many-body calculation, Vacuum, 2025, 235, 114147. (IF: 3.852)

      (74) Huabing Shu*, Feifan Wang, Kai Ren, Jiyuan Guo, Strain-tunable optoelectronic and photocatalytic properties of 2D GaN/MoSi2P4 heterobilayers: Potential optoelectronic/photocatalytic materials, Nanoscale,  2025, 17, 3900-3909. (IF: 5.081)

      2024年

      (73) Xiangxiang Tan, Jiyuan Guo, Han Wang, Zonggang Qiu, Qun Wang, Huabing Shu Pristine and defective 2D SiCN substrates as anode materials for sodium-ion batteries, Journal of Energy Storage, 2024, 93, 112331. (IF: 9.4)

      (72)  Han Wang, Zonggang Qiu, Jiyuan Guo, Huabing Shu, Qin Wei Unravelling the anchoring effects of Hd-Graphene for lithium‑sulfur batteries: A first-principles calculation, Journal of Energy Storage, 2024, 90, 111842. (IF: 9.4)

      (71) Qun Wang, Jiyuan Guo, Zonggang Qiu, Xiangxiang Tan, Han Wang, Huabing Shu, Unveiling reversible hydrogen storage mechanism for the 2D penta-SiCN material, Int. J. Hydrog. Energy 2024, 77, 486-494. (IF: 7.127)

      (70) Jia Wan,   Haibin Wang  and  Huabing Shu* Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory, Journal of Materials Chemistry C 2024, 12, 14642-14649. (IF: 6.4)

      (69) Huabing Shu* Functionalized hexagonal boron nitride bilayers: Desirable electro-optical properties for optoelectronic applications, Phys. Chem. Chem. Phys. 2024, 26, 20059-20067. (IF: 3.3)

      (68) Huabing Shu* Electronic and Optical Properties of Two-Dimensional MoSi2P4/BAs Heterostructures. J. Phys. Chem. C 2024, 128, 7759-7765.  (IF: 3.700)

      (67) Huabing Shu*; Jiyuan Guo Enhanced stability and tunable optoelectronic properties of silicon-carbon monolayer by strain and surface functionalization. Journal of Materials Chemistry C 2024, 12 (16), 5916-5925. (IF: 6.4) 

      (66) Huabing Shu*; Jiyuan Guo Strain effects of stability, transport, and electro-optical properties of novel Ga2TeS monolayer. Journal of Materials Science 2024, 59, 2403–2415.  (IF: 4.5)


      2023年

      (65) Ren, K.; Huang, L.; Shu, H.; Zhang, G.; Mu, W.; Zhang, H.; Qin, H.; Zhang, G. Impacts of Defects on Mechanical and Thermal Properties of SiC and GeC Monolayers. Phys. Chem. Chem. Phys. 2023, 25,32378-32386. (IF: 3.3)

      (64) Kai Ren*; Huabing Shu*; Lei Huang; Ke Wang; Yi Luo; Wenyi Huo; Changwei Bi; and Yu Jing Predicted XN (X = C, Si, Ge, and Sn) Monolayers with Ultrahigh Carrier Mobility: Potential Photocatalysts for Water Splitting. J. Phys. Chem. C 2023, 127 (43), 21006-21014. (IF: 3.7)

      (63)Shu, H.* Two Janus Ga2STe Monolayers：Electronic, Optical, and Photocatalytic Properties. Phys. Chem. Chem. Phys. 2023, 25, 7937–7945. (IF: 3.3)  

      (62) Shu, H.* Hydrogenation-induced interfacial bonding effects on the structural, electronic, and optical properties of GaN bilayer. Vacuum 2023, 213, 112080. (IF: 4.11) 

      (61) Shu, H.*; Liu, X. Electronic and optical properties of Janus Ga2STe bilayer: A promising candidate for excitonic solar cell. Journal of Materials Chemistry C 2023, 11(43), 15074-15083. (IF: 6.4) （中科院大类：材料科学 2区，TOP ）

      (60) Dazhong Sun, Wentao Li, Anqi Shi, Kaifei Liu, Wenxia Zhang, Huabing Shu, Fengfeng Chi, Bing Wang, Xiuyun Zhang, Xianghong Niu; Modulating impurity levels in two-dimensional polar materials for photocatalytic overall water splitting. Appl. Phys. Lett. 2023, 123 (17), 173902. (IF: 4.000)

      (59) Wang, H.; Kong, F.; Qiu, Z.; Guo, J.; Shu, H.; Wei, Q. Theoretical Prediction of 2D Biphenylene as a Potential Anchoring Material for Lithium–Sulfur Batteries. Phys. Chem. Chem. Phys. 2023, 25 (37), 25240–25250. (IF: 3.300)

      (58) Qiu, Z.; Kong, F.; Wang, H.; Guo, J.; Shu, H.; Dai, J. Computational Evaluation of Lithium Functionalized Penta-BN2 as Promising Reversible Hydrogen Storage. Int. J. Hydrog. Energy 2023, 48 (92), 36051-36062. (IF: 7.127)

      (57) Pan, C.; Li, W.; Shi, A.; Zhang, W.; Shu, H.; Chi, F.; Chen, W.; Niu, X.; Wang, B.; Zhang, X. Enhancing the Contact Performance of Two-Dimensional Metals/In2S3 Junctions by the Self-Repair of Sulfur Vacancies in Air. ACS Appl. Electron. Mater. 2023, 5 (8), 4485–4493. (IF: 4.673) 

      (56) Kong, F.; Chen, L.; Yang, M.; Guo, J.; Wan, J.; Shu, H.; Dai, J. Investigation of the Anchoring and Electrocatalytic Properties of Pristine and Doped Borophosphene for Na–S Batteries. Phys. Chem. Chem. Phys. 2023, 25, 5443–5452.  (IF: 3.300) 

      (55) Ren, K.; Shu, H.; Wang, K.; Qin, H. Two-Dimensional MX2Y4 Systems: Ultrahigh Carrier Transport and Excellent Hydrogen Evolution Reaction Performances. Phys. Chem. Chem. Phys. 2023, 25 (6), 4519–4527.  (IF: 3.300)


      2022年

      (54) Shu, H.*; Liu, X. Interfacial Electronic Characteristics and Tunable Contact Types in Novel Silicene/Janus Ga2STe Heterobilayers. Surfaces and Interfaces 2022, 35, 102451. (IF: 6.137)

      (53) Shu, H.* Structural, Mechanical, and Electro-Optical Properties of Hydrogenated Graphene/h-BN Heterobilayer. Eur. Phys. J. Plus 2022, 137 (11), 1225. (IF: 3.758)

      (52) Shu, H.*; Liu, X. Tuning Electronic and Optical Properties of Graphene/h-BN Heterobilayer via Surface Modification. Appl. Surf. Sci. 2022, 605, 154591. (IF: 7.392) （中科院大类：材料科学 1区，TOP ）

      (51)  Shu, H.* Highly-anisotropic carrier transport and optical properties of two-dimensional titanium trisulfide. Journal of Materials Science 2022, 57 (5), 3486–3496. (IF: 4.682)

      (50) Shu, H.-B.*; Guo, J.-Y. Structural, Electronic, and Optical Properties of C3B and C3B0·5N0.5 Monolayers: A Many-Body Study. Physica E: Low-Dimensional Systems and Nanostructures 2022, 138, 115119. (IF: 3.369 )

      (49) Kong, F.; Chen, L.; Yang, M.; Guo, J.; Wang, Y.; Shu, H.; Dai, J. Theoretical Probing the Anchoring Properties of BNP2 Monolayer for Lithium-Sulfur Batteries. Appl. Surf. Sci. 2022, 594, 153393. (IF: 7.392)

      (48) Chen, L.; Yang, M.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Metallic Penta-Graphene/Penta-BN2 Heterostructure with High Specific Capacity: A Novel Application Platform for Li/Na-Ion Batteries. J. Alloys Compd. 2022, 901, 163538. (IF: 6.371)

      (47) Ren, K.; Shu, H.; Huo, W.; Cui, Z.; Xu, Y. Tuning Electronic, Magnetic and Catalytic Behaviors of Biphenylene Network by Atomic Doping. Nanotechnology 2022, 33 (34), 345701. (IF: 3.953)

      (46) Yang, M.; Chen, L.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Promising Application of a SiC2/C3B Heterostructure as a New Platform for Lithium-Ion Batteries. Phys. Chem. Chem. Phys. 2022, 24 (11), 6926–6934. (IF: 3.945)

      (45) Yang, M.; Chen, L.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Metallic Penta-BN2 Monolayer: A Novel Platform for Non-Lithium-Ion Batteries with High Capacity and Splendid Cyclicity. Mater. Sci. Semicond. Process 2022, 149, 106849. (IF: 3.927)

      (44) Yang, M.; Chen, L.; Kong, F.; Wan, J.; Guo, J.; Shu, H.; Dai, J. Rational Design of Intrinsic and Defective BGe Monolayer as the Anode Material for Li-Ion Batteries. J. Solid State Chem. 2022, 314, 123418. (IF: 3.656)


      2021年

      (43) Shu, H.* Strain Effects on Stability, Electronic and Optical Properties of Two-Dimensional C4X2 (X = F, Cl, Br). Journal of Materials Chemistry C 2021, 9 (13), 4505–4513. (IF: 8.067) 

      (42) Shu, H.* Adjustable Electro-Optical Properties of Novel Graphene-like SiC2 via Strain Engineering. Appl. Surf. Sci. 2021, 559, 149956. (IF: 7.392) （中科院大类：材料科学 1区，TOP ）

      (41) Shu, H.* Tensile Strain Effects on Electronic and Optical Properties of Functionalized Diamondene-like Si4. Journal of Materials Science 2021, 56 (9), 5684–5696. (IF: 4.682)

      (40) Shu, H.* Novel C3B/SiC2 Heterobilayer: Electro-optical Properties Induced by Different Interlayer Coupling. Advanced Theory and Simulations 2021, 4 (12), 2100275. (IF: 4.105)

      (39) Shu, H.* Novel Janus Diamane C4FCl: A Stable and Moderate Bandgap Semiconductor with a Huge Excitonic Effect. Phys. Chem. Chem. Phys. 2021,23 (34),18951-18957.(IF: 3.945) （中科院大类：化学 2区，TOP ）

      (38) Chen, L.; Du, W.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Modelling of Monolayer Penta-PtN2 as an Anode Material for Li/Na-Ion Storage. Mater. Chem. Phys. 2021, 262, 124312. (IF: 4.778)

      (37) Zhu, Z.; Ren, K.; Shu, H.; Cui, Z.; Huang, Z.; Yu, J.; Xu, Y. First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van Der Waals Heterostructure with High Solar-to-Hydrogen Efficiency. Catalysts 2021, 11 (8), 991.(IF: 4.501)

      (36) Chen, L.; Yang, M.; Kong, F.; Du, W.; Guo, J.; Shu, H. Penta-BCN Monolayer with High Specific Capacity and Mobility as a Compelling Anode Material for Rechargeable Batteries. Phys. Chem. Chem. Phys. 2021, 23 (32), 17693–17702. (IF: 3.945)

      (35) Ren, K.; Shu, H.; Huo, W.; Cui, Z.; Yu, J.; Xu, Y. Mechanical, Electronic and Optical Properties of Novel B2P6 Monolayer: Ultrahigh Carrier Mobility and Strong Optical Absorption. Phys. Chem. Chem. Phys. 2021, 23, 24915-24921.(IF: 3.945)

      (34) Du, W. L.; Chen, L.; Guo, J. Y.; Shu, H. B. Novel Borophosphene as a High Capacity Anode Material for Li-Ion Storage. J. Solid State Chem. 2021, 296, 121950. (IF: 3.656)


      2020年

      (33) Shu, H.* A Type-II Blue Phosphorus/MoSe2 van Der Waals Heterostructure: Improved Electronic and Optical Properties via Vertical Electric Field.  Materials Advances 2020, 1 (6), 1849–1857. (IF: 5.000)

      (32) Shu, H.* Structural Stability,Tunable Electronic and Optical Properties of Two-Dimensional WS2 and GaN Heterostructure: First-Principles Calculations. Mater. Sci. Eng. B 2020, 261,114672. (IF: 4.706) 

      (31) Guo, J.; Tian, B.; Shu, H.; Wang, Y.; Dai, J. Multidimensional B4N Materials as Novel Anode Materials for Lithium Ion Batteries. Phys. Chem. Chem. Phys. 2020, 22 (35), 19913–19922. (IF: 3.945)

      (30) Tian, B.; Huang, T.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Performance Effects of Doping Engineering on Graphene-like C3N as an Anode Material for Alkali Metal Ion Batteries. Mater. Sci. Semicond. Process 2020, 109, 104946. (IF: 4.644)

      (29) Luo, Y.; Wang, S.; Shu, H.; Chou, J.-P.; Ren, K.; Yu, J.; Sun, M. A MoSSe/Blue Phosphorene Vdw Heterostructure with Energy Conversion Efficiency of 19.9% for Photocatalytic Water Splitting. Semicond. Sci. Technol. 2020, 35 (12), 125008. (IF: 2.048) 

      (28) Tian, B.; Du, W.; Chen, L.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Probing Pristine and Defective NiB6 Monolayer as Promising Anode Materials for Li/Na/K Ion Batteries. Appl. Surf. Sci. 2020, 527, 146580. (IF: 6.707)


      2019年

      (27) H. Shu*, X. Niu, X. Ding, Y. Wang, Effects of strain and surface modification on stability, electronic and optical properties of GaN monolayer, Appl. Surf. Sci. 2019, 479,  475–481. (IF: 7.392)（中科院大类：材料科学 2区，TOP ）

      (26) Shu, H.*; Zhao, M.; Sun, M. Theoretical Study of GaN/BP van Der Waals Nanocomposites with Strain-Enhanced Electronic and Optical Properties for Optoelectronic Applications. ACS Appl. Nano Mater. 2019, 2 (10), 6482–6491.(IF: 6.140) 

      (25) Huabing Shu*, Jiyuan Guo, XianghongNiu, Electronic, photocatalytic and optical  properties of two-dimensional boron pnictides, Journal of Materials Science 2019, 54,2278-2288. (IF: 4.682)

      (24)  Shu, H.*; Wang, Y.; Sun, M. Enhancing Electronic and Optical Properties of Monolayer MoSe2 via a MoSe2 /Blue Phosphorene Heterobilayer. Phys. Chem. Chem. Phys. 2019, 21 (28), 15760–15766. (IF: 3.945) （中科院大类：化学 2区，TOP ）

      (23) Huabing Shu*, Electronic, transport, and optical properties of atomically thin silicon phosphide: first-principles calculations, Materials Research Express 2019, 6, 026428. (IF: 2.025)

      (22) Cui, Z.; Ren, K.; Zhao, Y.; Wang, X.; Shu, H.; Yu, J.; Tang, W.; Sun, M. Electronic and Optical Properties of van Der Waals Heterostructures of G-GaN and Transition Metal Dichalcogenides. Appl. Surf. Sci. 2019, 492, 513–519. (IF: 7.392)

      (21) Niu, X.; Yi, Y.; Meng, L.; Shu, H.; Pu, Y.; Li, X. Two-Dimensional Phosphorene, Arsenene, and Antimonene Quantum Dots: Anomalous Size-Dependent Behaviors of Optical Properties.J. Phys. Chem. C 2019, 123 (42), 25775–25780. (IF: 4.309)

      (20) Tian, B.; Huang, T.; Guo, J.; Shu, H; Wang, Y.; Dai, J. Gas Adsorption on the Pristine Monolayer GeP3: A First-Principles Calculation. Vacuum 2019, 164, 181–185. (IF: 4.100)

      (19) Huang, T.; Tian, B.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Semiconducting Borophene as a Promising Anode Material for Li-Ion and Na-Ion Batteries. Mater. Sci. Semicond. Process 2019, 89, 250–255. (IF: 3.927)

      2018年

      (18) Huabing Shu*, Yunhai Li, XianghongNiu, Jiyuan Guo, Electronic structures and optical properties of arsenene and antimonene under strain and electric field, Journal of Materials Chemistry C 2018, 6, 83-90. (IF: 8.067)

      (17) Huabing Shu*, Jiyuan Guo, Electronic and optical properties of phosphorene-like arsenic phosphorus: A many-body study, Materials Research Express 2018, 5 (3), 036302. (IF: 2.025)

      2017年

      (16) XianghongNiu, Yunhai Li, Qionghua Zhou, Huabing Shu, Jinlan Wang*, Arsenene-based heterostructures: high-effecient bifunctional materials for photovoltaics and photocatalytics. ACS Applied Materials & Interfaces 2017, 9, 42856-42861 (IF: 10.383) 

      (15) Huabing Shu*, Yilong Tong, Jiyuan Guo, Novel electronic and optical properties of ultrathin silicene/arsenene heterostructures and electric field effects, Phys. Chem. Chem. Phys. 2017, 19, 10644-10650. (IF: 4.123)

      (14) XianghongNiu, Huabing Shu, Yunhai Li, Jinlan Wang*, Photoabsorption Tolerance of Intrinsic Point Defects and Oxidation in Black Phosphorus Quantum Dots, J. Phys. Chem. Lett. 2017, 8, 161-166. (IF: 9.353)

      (13) XianghongNiu, Yunhai Li, Huabing Shu, Xiaojing Yao, Jinlan Wang*, Efficient Carrier Separation in Graphitic Zinc Oxide and Blue Phosphorus van der Waals heterostructure, J. Phys. Chem. C 2017, 121, 3648-3653. (IF: 4.509)


      2016年

      (12) Huabing Shu, Yunhai Li, XianghongNiu and Jinlan Wang*, Greatly Enhanced Optical Absorption of Defective MoS2 Monolayer through Oxygen Passivation, ACS Applied Materials &Interfaces 2016, 8, 13150-13156. (IF: 10.383)

      (11)  Huabing Shu, Yunhai Li, XianghongNiu and Jinlan Wang*, The Stacking Dependent Electronic Structure and Optical Properties of Bilayer Black Phosphorus, Phys. Chem. Chem. Phys. 2016, 18, 6085-6091. (IF: 4.123)

      (10) XianghongNiu, Huabing Shu#, Zunluo Zhu, Qian Chen*, Extensive Theoretical Studies on the Low-Lying Electronic States of BBr+, Spectrochimica Acta Part A 2016, 159, 60-67. (IF: 4.831)

      (9)  XianghongNiu, Yunhai Li, Huabing Shu, Jinlan Wang*, Revealing the underlying absorptionand emission mechanism of nitrogen doped graphene quantum dots, Nanoscale 2016, 8, 19376-19382. (IF: 7.367)

      (8)  XianghongNiu, Yunhai Li, Huabing Shu, Jinlan Wang*, Anomalous Size Dependence of Optical Properties in Black Phosphorus Quantum Dots, J. Phys. Chem. Lett. 2016, 7, 370-375. (IF: 9.353)


      2015年

      (7) Huabing Shu, Yunhai Li, Shudong Wang, Jinlan Wang*, Thickness-Dependent Electronic and Optical Properties of Bernal-Stacked Few-Layer Germanane, J. Phys. Chem. C 2015, 119, 15526-15531. (IF: 4.509)

      (6) Huabing Shu, Yunhai Li, Shudong Wang, Jinlan Wang*, Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene, Phys. Chem. Chem. Phys. 2015, 17, 4542-4550. (IF: 4.449)

      (5) Yunhai Li, Huabing Shu, Shudong Wang, Jinlan Wang*, Electronic and Optical Properties of Graphene Quantum Dots: The Role of Many-body Effects, J. Phys. Chem. C 2015, 119, 4983-4989. (IF: 4.509)

      (4) Yunhai Li, Huabing Shu, Shudong Wang, Jinlan Wang*, Electronic and Optical Properties of Edge-Functionalized Graphene Quantum Dots and the Underlying Mechanism, J. Phys. Chem. C 2015, 119, 24950–24957. (IF: 4.509)

        

      2014年

      (3) Huabing Shu, Shudong Wang, Yunhai Li, Joanne Yip, and Jinlan Wang*, Tunable Electronic and Optical Properties of Monolayer Silicane under Tensile Strain: A Many-body Study, J. Chem. Phys. 2014, 141, 064707. (IF: 4.304)


      2008年

      (2) Ma, R.; Huang, G. Q.; Wang, W.; Shu, H. B.; Liu, S.; Liu, M. Effect of Structure on the Superconductivity of CaAlSi and SrAlSi: Density Functional Calculations, Physica C 2008, 468 (21), 2233–2240. (IF: 1.534) 


      2007年 

      (1) Shu, H. B.; Liu, S.; Ma, R.; Huang, G. Q.; Liu, M. First principles calculations of the effect of tension of MgB2 film on its superconductivity, Acta Physica Sinica, 2007, 56 (12), 7262-7265. (IF: 0.906)









    • 论文著作

      论文列表





      2025年

      (84)

      (83)

      (82) 

      (81) Ren, Kai; Zhuang, Zilong; Wang, Ke; Wei, Yu; Li, Jianping; Shu, Huabing* Machine Learning Speeds up Predicting the Mechanical Properties of SiC Nanophononic Heterostructures, Journal of Physical Chemistry C, 2025, 129 (34), 15462-15470. (IF: 3.189)

      (80) Shu, Huabing*; Xu, Haiying Effects of strain on the stability, electronic, and optical properties of new h-BC2N: a many-body study, Phys. Chem. Chem. Phys., 2025, 27, 16972-16979. (IF: 2.908)

      (79) Shu, Huabing*; Xu, Haiying Stability and electro-optical properties of the hydrogen-functionalized monolayer BC3H3: a theoretical study, J. Mater. Chem. C, 2025, 13, 17259-17269. (IF: 5.217)

      (78) Chen, Lanqing; Guo, Jiyuan; Tan, Xiangxiang; Tao, Fengjie; Shu, Huabing  Promising anchoring performance and electric field modulation effect of 2D C5N3 in Lithium-sulfur batteries, Journal of Alloys and Compounds, 2025, 1036, 181682.  (IF: 6.222)

      (77) Huabing Shu* Assessing stability and optoelectronic properties of 2D carbon-boron compounds under elastic strains, Surfaces and Interfaces, 2025, 68, 106702. (IF: 6.204)

      (76) Huabing Shu* Exploring electro-optical properties of novel two-dimensional disilicon carbide through strain engineering, Journal of Materials Science, 2025, 60, 5459-5472. (IF: 3.855) 

      (75) Huabing Shu* Strain-driven tunable electronic and optical properties of bilayer MoSi2N4: A many-body calculation, Vacuum, 2025, 235, 114147. (IF: 3.852)

      (74) Huabing Shu*, Feifan Wang, Kai Ren, Jiyuan Guo, Strain-tunable optoelectronic and photocatalytic properties of 2D GaN/MoSi2P4 heterobilayers: Potential optoelectronic/photocatalytic materials, Nanoscale,  2025, 17, 3900-3909. (IF: 5.081)

      2024年

      (73) Xiangxiang Tan, Jiyuan Guo, Han Wang, Zonggang Qiu, Qun Wang, Huabing Shu Pristine and defective 2D SiCN substrates as anode materials for sodium-ion batteries, Journal of Energy Storage, 2024, 93, 112331. (IF: 9.4)

      (72)  Han Wang, Zonggang Qiu, Jiyuan Guo, Huabing Shu, Qin Wei Unravelling the anchoring effects of Hd-Graphene for lithium‑sulfur batteries: A first-principles calculation, Journal of Energy Storage, 2024, 90, 111842. (IF: 9.4)

      (71) Qun Wang, Jiyuan Guo, Zonggang Qiu, Xiangxiang Tan, Han Wang, Huabing Shu, Unveiling reversible hydrogen storage mechanism for the 2D penta-SiCN material, Int. J. Hydrog. Energy 2024, 77, 486-494. (IF: 7.127)

      (70) Jia Wan,   Haibin Wang  and  Huabing Shu* Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory, Journal of Materials Chemistry C 2024, 12, 14642-14649. (IF: 6.4)

      (69) Huabing Shu* Functionalized hexagonal boron nitride bilayers: Desirable electro-optical properties for optoelectronic applications, Phys. Chem. Chem. Phys. 2024, 26, 20059-20067. (IF: 3.3)

      (68) Huabing Shu* Electronic and Optical Properties of Two-Dimensional MoSi2P4/BAs Heterostructures. J. Phys. Chem. C 2024, 128, 7759-7765.  (IF: 3.700)

      (67) Huabing Shu*; Jiyuan Guo Enhanced stability and tunable optoelectronic properties of silicon-carbon monolayer by strain and surface functionalization. Journal of Materials Chemistry C 2024, 12 (16), 5916-5925. (IF: 6.4) 

      (66) Huabing Shu*; Jiyuan Guo Strain effects of stability, transport, and electro-optical properties of novel Ga2TeS monolayer. Journal of Materials Science 2024, 59, 2403–2415.  (IF: 4.5)


      2023年

      (65) Ren, K.; Huang, L.; Shu, H.; Zhang, G.; Mu, W.; Zhang, H.; Qin, H.; Zhang, G. Impacts of Defects on Mechanical and Thermal Properties of SiC and GeC Monolayers. Phys. Chem. Chem. Phys. 2023, 25,32378-32386. (IF: 3.3)

      (64) Kai Ren*; Huabing Shu*; Lei Huang; Ke Wang; Yi Luo; Wenyi Huo; Changwei Bi; and Yu Jing Predicted XN (X = C, Si, Ge, and Sn) Monolayers with Ultrahigh Carrier Mobility: Potential Photocatalysts for Water Splitting. J. Phys. Chem. C 2023, 127 (43), 21006-21014. (IF: 3.7)

      (63)Shu, H.* Two Janus Ga2STe Monolayers：Electronic, Optical, and Photocatalytic Properties. Phys. Chem. Chem. Phys. 2023, 25, 7937–7945. (IF: 3.3)  

      (62) Shu, H.* Hydrogenation-induced interfacial bonding effects on the structural, electronic, and optical properties of GaN bilayer. Vacuum 2023, 213, 112080. (IF: 4.11) 

      (61) Shu, H.*; Liu, X. Electronic and optical properties of Janus Ga2STe bilayer: A promising candidate for excitonic solar cell. Journal of Materials Chemistry C 2023, 11(43), 15074-15083. (IF: 6.4) （中科院大类：材料科学 2区，TOP ）

      (60) Dazhong Sun, Wentao Li, Anqi Shi, Kaifei Liu, Wenxia Zhang, Huabing Shu, Fengfeng Chi, Bing Wang, Xiuyun Zhang, Xianghong Niu; Modulating impurity levels in two-dimensional polar materials for photocatalytic overall water splitting. Appl. Phys. Lett. 2023, 123 (17), 173902. (IF: 4.000)

      (59) Wang, H.; Kong, F.; Qiu, Z.; Guo, J.; Shu, H.; Wei, Q. Theoretical Prediction of 2D Biphenylene as a Potential Anchoring Material for Lithium–Sulfur Batteries. Phys. Chem. Chem. Phys. 2023, 25 (37), 25240–25250. (IF: 3.300)

      (58) Qiu, Z.; Kong, F.; Wang, H.; Guo, J.; Shu, H.; Dai, J. Computational Evaluation of Lithium Functionalized Penta-BN2 as Promising Reversible Hydrogen Storage. Int. J. Hydrog. Energy 2023, 48 (92), 36051-36062. (IF: 7.127)

      (57) Pan, C.; Li, W.; Shi, A.; Zhang, W.; Shu, H.; Chi, F.; Chen, W.; Niu, X.; Wang, B.; Zhang, X. Enhancing the Contact Performance of Two-Dimensional Metals/In2S3 Junctions by the Self-Repair of Sulfur Vacancies in Air. ACS Appl. Electron. Mater. 2023, 5 (8), 4485–4493. (IF: 4.673) 

      (56) Kong, F.; Chen, L.; Yang, M.; Guo, J.; Wan, J.; Shu, H.; Dai, J. Investigation of the Anchoring and Electrocatalytic Properties of Pristine and Doped Borophosphene for Na–S Batteries. Phys. Chem. Chem. Phys. 2023, 25, 5443–5452.  (IF: 3.300) 

      (55) Ren, K.; Shu, H.; Wang, K.; Qin, H. Two-Dimensional MX2Y4 Systems: Ultrahigh Carrier Transport and Excellent Hydrogen Evolution Reaction Performances. Phys. Chem. Chem. Phys. 2023, 25 (6), 4519–4527.  (IF: 3.300)


      2022年

      (54) Shu, H.*; Liu, X. Interfacial Electronic Characteristics and Tunable Contact Types in Novel Silicene/Janus Ga2STe Heterobilayers. Surfaces and Interfaces 2022, 35, 102451. (IF: 6.137)

      (53) Shu, H.* Structural, Mechanical, and Electro-Optical Properties of Hydrogenated Graphene/h-BN Heterobilayer. Eur. Phys. J. Plus 2022, 137 (11), 1225. (IF: 3.758)

      (52) Shu, H.*; Liu, X. Tuning Electronic and Optical Properties of Graphene/h-BN Heterobilayer via Surface Modification. Appl. Surf. Sci. 2022, 605, 154591. (IF: 7.392) （中科院大类：材料科学 1区，TOP ）

      (51)  Shu, H.* Highly-anisotropic carrier transport and optical properties of two-dimensional titanium trisulfide. Journal of Materials Science 2022, 57 (5), 3486–3496. (IF: 4.682)

      (50) Shu, H.-B.*; Guo, J.-Y. Structural, Electronic, and Optical Properties of C3B and C3B0·5N0.5 Monolayers: A Many-Body Study. Physica E: Low-Dimensional Systems and Nanostructures 2022, 138, 115119. (IF: 3.369 )

      (49) Kong, F.; Chen, L.; Yang, M.; Guo, J.; Wang, Y.; Shu, H.; Dai, J. Theoretical Probing the Anchoring Properties of BNP2 Monolayer for Lithium-Sulfur Batteries. Appl. Surf. Sci. 2022, 594, 153393. (IF: 7.392)

      (48) Chen, L.; Yang, M.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Metallic Penta-Graphene/Penta-BN2 Heterostructure with High Specific Capacity: A Novel Application Platform for Li/Na-Ion Batteries. J. Alloys Compd. 2022, 901, 163538. (IF: 6.371)

      (47) Ren, K.; Shu, H.; Huo, W.; Cui, Z.; Xu, Y. Tuning Electronic, Magnetic and Catalytic Behaviors of Biphenylene Network by Atomic Doping. Nanotechnology 2022, 33 (34), 345701. (IF: 3.953)

      (46) Yang, M.; Chen, L.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Promising Application of a SiC2/C3B Heterostructure as a New Platform for Lithium-Ion Batteries. Phys. Chem. Chem. Phys. 2022, 24 (11), 6926–6934. (IF: 3.945)

      (45) Yang, M.; Chen, L.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Metallic Penta-BN2 Monolayer: A Novel Platform for Non-Lithium-Ion Batteries with High Capacity and Splendid Cyclicity. Mater. Sci. Semicond. Process 2022, 149, 106849. (IF: 3.927)

      (44) Yang, M.; Chen, L.; Kong, F.; Wan, J.; Guo, J.; Shu, H.; Dai, J. Rational Design of Intrinsic and Defective BGe Monolayer as the Anode Material for Li-Ion Batteries. J. Solid State Chem. 2022, 314, 123418. (IF: 3.656)


      2021年

      (43) Shu, H.* Strain Effects on Stability, Electronic and Optical Properties of Two-Dimensional C4X2 (X = F, Cl, Br). Journal of Materials Chemistry C 2021, 9 (13), 4505–4513. (IF: 8.067) 

      (42) Shu, H.* Adjustable Electro-Optical Properties of Novel Graphene-like SiC2 via Strain Engineering. Appl. Surf. Sci. 2021, 559, 149956. (IF: 7.392) （中科院大类：材料科学 1区，TOP ）

      (41) Shu, H.* Tensile Strain Effects on Electronic and Optical Properties of Functionalized Diamondene-like Si4. Journal of Materials Science 2021, 56 (9), 5684–5696. (IF: 4.682)

      (40) Shu, H.* Novel C3B/SiC2 Heterobilayer: Electro-optical Properties Induced by Different Interlayer Coupling. Advanced Theory and Simulations 2021, 4 (12), 2100275. (IF: 4.105)

      (39) Shu, H.* Novel Janus Diamane C4FCl: A Stable and Moderate Bandgap Semiconductor with a Huge Excitonic Effect. Phys. Chem. Chem. Phys. 2021,23 (34),18951-18957.(IF: 3.945) （中科院大类：化学 2区，TOP ）

      (38) Chen, L.; Du, W.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Modelling of Monolayer Penta-PtN2 as an Anode Material for Li/Na-Ion Storage. Mater. Chem. Phys. 2021, 262, 124312. (IF: 4.778)

      (37) Zhu, Z.; Ren, K.; Shu, H.; Cui, Z.; Huang, Z.; Yu, J.; Xu, Y. First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van Der Waals Heterostructure with High Solar-to-Hydrogen Efficiency. Catalysts 2021, 11 (8), 991.(IF: 4.501)

      (36) Chen, L.; Yang, M.; Kong, F.; Du, W.; Guo, J.; Shu, H. Penta-BCN Monolayer with High Specific Capacity and Mobility as a Compelling Anode Material for Rechargeable Batteries. Phys. Chem. Chem. Phys. 2021, 23 (32), 17693–17702. (IF: 3.945)

      (35) Ren, K.; Shu, H.; Huo, W.; Cui, Z.; Yu, J.; Xu, Y. Mechanical, Electronic and Optical Properties of Novel B2P6 Monolayer: Ultrahigh Carrier Mobility and Strong Optical Absorption. Phys. Chem. Chem. Phys. 2021, 23, 24915-24921.(IF: 3.945)

      (34) Du, W. L.; Chen, L.; Guo, J. Y.; Shu, H. B. Novel Borophosphene as a High Capacity Anode Material for Li-Ion Storage. J. Solid State Chem. 2021, 296, 121950. (IF: 3.656)


      2020年

      (33) Shu, H.* A Type-II Blue Phosphorus/MoSe2 van Der Waals Heterostructure: Improved Electronic and Optical Properties via Vertical Electric Field.  Materials Advances 2020, 1 (6), 1849–1857. (IF: 5.000)

      (32) Shu, H.* Structural Stability,Tunable Electronic and Optical Properties of Two-Dimensional WS2 and GaN Heterostructure: First-Principles Calculations. Mater. Sci. Eng. B 2020, 261,114672. (IF: 4.706) 

      (31) Guo, J.; Tian, B.; Shu, H.; Wang, Y.; Dai, J. Multidimensional B4N Materials as Novel Anode Materials for Lithium Ion Batteries. Phys. Chem. Chem. Phys. 2020, 22 (35), 19913–19922. (IF: 3.945)

      (30) Tian, B.; Huang, T.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Performance Effects of Doping Engineering on Graphene-like C3N as an Anode Material for Alkali Metal Ion Batteries. Mater. Sci. Semicond. Process 2020, 109, 104946. (IF: 4.644)

      (29) Luo, Y.; Wang, S.; Shu, H.; Chou, J.-P.; Ren, K.; Yu, J.; Sun, M. A MoSSe/Blue Phosphorene Vdw Heterostructure with Energy Conversion Efficiency of 19.9% for Photocatalytic Water Splitting. Semicond. Sci. Technol. 2020, 35 (12), 125008. (IF: 2.048) 

      (28) Tian, B.; Du, W.; Chen, L.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Probing Pristine and Defective NiB6 Monolayer as Promising Anode Materials for Li/Na/K Ion Batteries. Appl. Surf. Sci. 2020, 527, 146580. (IF: 6.707)


      2019年

      (27) H. Shu*, X. Niu, X. Ding, Y. Wang, Effects of strain and surface modification on stability, electronic and optical properties of GaN monolayer, Appl. Surf. Sci. 2019, 479,  475–481. (IF: 7.392)（中科院大类：材料科学 2区，TOP ）

      (26) Shu, H.*; Zhao, M.; Sun, M. Theoretical Study of GaN/BP van Der Waals Nanocomposites with Strain-Enhanced Electronic and Optical Properties for Optoelectronic Applications. ACS Appl. Nano Mater. 2019, 2 (10), 6482–6491.(IF: 6.140) 

      (25) Huabing Shu*, Jiyuan Guo, XianghongNiu, Electronic, photocatalytic and optical  properties of two-dimensional boron pnictides, Journal of Materials Science 2019, 54,2278-2288. (IF: 4.682)

      (24)  Shu, H.*; Wang, Y.; Sun, M. Enhancing Electronic and Optical Properties of Monolayer MoSe2 via a MoSe2 /Blue Phosphorene Heterobilayer. Phys. Chem. Chem. Phys. 2019, 21 (28), 15760–15766. (IF: 3.945) （中科院大类：化学 2区，TOP ）

      (23) Huabing Shu*, Electronic, transport, and optical properties of atomically thin silicon phosphide: first-principles calculations, Materials Research Express 2019, 6, 026428. (IF: 2.025)

      (22) Cui, Z.; Ren, K.; Zhao, Y.; Wang, X.; Shu, H.; Yu, J.; Tang, W.; Sun, M. Electronic and Optical Properties of van Der Waals Heterostructures of G-GaN and Transition Metal Dichalcogenides. Appl. Surf. Sci. 2019, 492, 513–519. (IF: 7.392)

      (21) Niu, X.; Yi, Y.; Meng, L.; Shu, H.; Pu, Y.; Li, X. Two-Dimensional Phosphorene, Arsenene, and Antimonene Quantum Dots: Anomalous Size-Dependent Behaviors of Optical Properties.J. Phys. Chem. C 2019, 123 (42), 25775–25780. (IF: 4.309)

      (20) Tian, B.; Huang, T.; Guo, J.; Shu, H; Wang, Y.; Dai, J. Gas Adsorption on the Pristine Monolayer GeP3: A First-Principles Calculation. Vacuum 2019, 164, 181–185. (IF: 4.100)

      (19) Huang, T.; Tian, B.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Semiconducting Borophene as a Promising Anode Material for Li-Ion and Na-Ion Batteries. Mater. Sci. Semicond. Process 2019, 89, 250–255. (IF: 3.927)

      2018年

      (18) Huabing Shu*, Yunhai Li, XianghongNiu, Jiyuan Guo, Electronic structures and optical properties of arsenene and antimonene under strain and electric field, Journal of Materials Chemistry C 2018, 6, 83-90. (IF: 8.067)

      (17) Huabing Shu*, Jiyuan Guo, Electronic and optical properties of phosphorene-like arsenic phosphorus: A many-body study, Materials Research Express 2018, 5 (3), 036302. (IF: 2.025)

      2017年

      (16) XianghongNiu, Yunhai Li, Qionghua Zhou, Huabing Shu, Jinlan Wang*, Arsenene-based heterostructures: high-effecient bifunctional materials for photovoltaics and photocatalytics. ACS Applied Materials & Interfaces 2017, 9, 42856-42861 (IF: 10.383) 

      (15) Huabing Shu*, Yilong Tong, Jiyuan Guo, Novel electronic and optical properties of ultrathin silicene/arsenene heterostructures and electric field effects, Phys. Chem. Chem. Phys. 2017, 19, 10644-10650. (IF: 4.123)

      (14) XianghongNiu, Huabing Shu, Yunhai Li, Jinlan Wang*, Photoabsorption Tolerance of Intrinsic Point Defects and Oxidation in Black Phosphorus Quantum Dots, J. Phys. Chem. Lett. 2017, 8, 161-166. (IF: 9.353)

      (13) XianghongNiu, Yunhai Li, Huabing Shu, Xiaojing Yao, Jinlan Wang*, Efficient Carrier Separation in Graphitic Zinc Oxide and Blue Phosphorus van der Waals heterostructure, J. Phys. Chem. C 2017, 121, 3648-3653. (IF: 4.509)


      2016年

      (12) Huabing Shu, Yunhai Li, XianghongNiu and Jinlan Wang*, Greatly Enhanced Optical Absorption of Defective MoS2 Monolayer through Oxygen Passivation, ACS Applied Materials &Interfaces 2016, 8, 13150-13156. (IF: 10.383)

      (11)  Huabing Shu, Yunhai Li, XianghongNiu and Jinlan Wang*, The Stacking Dependent Electronic Structure and Optical Properties of Bilayer Black Phosphorus, Phys. Chem. Chem. Phys. 2016, 18, 6085-6091. (IF: 4.123)

      (10) XianghongNiu, Huabing Shu#, Zunluo Zhu, Qian Chen*, Extensive Theoretical Studies on the Low-Lying Electronic States of BBr+, Spectrochimica Acta Part A 2016, 159, 60-67. (IF: 4.831)

      (9)  XianghongNiu, Yunhai Li, Huabing Shu, Jinlan Wang*, Revealing the underlying absorptionand emission mechanism of nitrogen doped graphene quantum dots, Nanoscale 2016, 8, 19376-19382. (IF: 7.367)

      (8)  XianghongNiu, Yunhai Li, Huabing Shu, Jinlan Wang*, Anomalous Size Dependence of Optical Properties in Black Phosphorus Quantum Dots, J. Phys. Chem. Lett. 2016, 7, 370-375. (IF: 9.353)


      2015年

      (7) Huabing Shu, Yunhai Li, Shudong Wang, Jinlan Wang*, Thickness-Dependent Electronic and Optical Properties of Bernal-Stacked Few-Layer Germanane, J. Phys. Chem. C 2015, 119, 15526-15531. (IF: 4.509)

      (6) Huabing Shu, Yunhai Li, Shudong Wang, Jinlan Wang*, Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene, Phys. Chem. Chem. Phys. 2015, 17, 4542-4550. (IF: 4.449)

      (5) Yunhai Li, Huabing Shu, Shudong Wang, Jinlan Wang*, Electronic and Optical Properties of Graphene Quantum Dots: The Role of Many-body Effects, J. Phys. Chem. C 2015, 119, 4983-4989. (IF: 4.509)

      (4) Yunhai Li, Huabing Shu, Shudong Wang, Jinlan Wang*, Electronic and Optical Properties of Edge-Functionalized Graphene Quantum Dots and the Underlying Mechanism, J. Phys. Chem. C 2015, 119, 24950–24957. (IF: 4.509)

        

      2014年

      (3) Huabing Shu, Shudong Wang, Yunhai Li, Joanne Yip, and Jinlan Wang*, Tunable Electronic and Optical Properties of Monolayer Silicane under Tensile Strain: A Many-body Study, J. Chem. Phys. 2014, 141, 064707. (IF: 4.304)


      2008年

      (2) Ma, R.; Huang, G. Q.; Wang, W.; Shu, H. B.; Liu, S.; Liu, M. Effect of Structure on the Superconductivity of CaAlSi and SrAlSi: Density Functional Calculations, Physica C 2008, 468 (21), 2233–2240. (IF: 1.534) 


      2007年 

      (1) Shu, H. B.; Liu, S.; Ma, R.; Huang, G. Q.; Liu, M. First principles calculations of the effect of tension of MgB2 film on its superconductivity, Acta Physica Sinica, 2007, 56 (12), 7262-7265. (IF: 0.906)









    • 论文著作





      2025年

      (84)

      (83)

      (82) 

      (81) Ren, Kai; Zhuang, Zilong; Wang, Ke; Wei, Yu; Li, Jianping; Shu, Huabing* Machine Learning Speeds up Predicting the Mechanical Properties of SiC Nanophononic Heterostructures, Journal of Physical Chemistry C, 2025, 129 (34), 15462-15470. (IF: 3.189)

      (80) Shu, Huabing*; Xu, Haiying Effects of strain on the stability, electronic, and optical properties of new h-BC2N: a many-body study, Phys. Chem. Chem. Phys., 2025, 27, 16972-16979. (IF: 2.908)

      (79) Shu, Huabing*; Xu, Haiying Stability and electro-optical properties of the hydrogen-functionalized monolayer BC3H3: a theoretical study, J. Mater. Chem. C, 2025, 13, 17259-17269. (IF: 5.217)

      (78) Chen, Lanqing; Guo, Jiyuan; Tan, Xiangxiang; Tao, Fengjie; Shu, Huabing  Promising anchoring performance and electric field modulation effect of 2D C5N3 in Lithium-sulfur batteries, Journal of Alloys and Compounds, 2025, 1036, 181682.  (IF: 6.222)

      (77) Huabing Shu* Assessing stability and optoelectronic properties of 2D carbon-boron compounds under elastic strains, Surfaces and Interfaces, 2025, 68, 106702. (IF: 6.204)

      (76) Huabing Shu* Exploring electro-optical properties of novel two-dimensional disilicon carbide through strain engineering, Journal of Materials Science, 2025, 60, 5459-5472. (IF: 3.855) 

      (75) Huabing Shu* Strain-driven tunable electronic and optical properties of bilayer MoSi2N4: A many-body calculation, Vacuum, 2025, 235, 114147. (IF: 3.852)

      (74) Huabing Shu*, Feifan Wang, Kai Ren, Jiyuan Guo, Strain-tunable optoelectronic and photocatalytic properties of 2D GaN/MoSi2P4 heterobilayers: Potential optoelectronic/photocatalytic materials, Nanoscale,  2025, 17, 3900-3909. (IF: 5.081)

      2024年

      (73) Xiangxiang Tan, Jiyuan Guo, Han Wang, Zonggang Qiu, Qun Wang, Huabing Shu Pristine and defective 2D SiCN substrates as anode materials for sodium-ion batteries, Journal of Energy Storage, 2024, 93, 112331. (IF: 9.4)

      (72)  Han Wang, Zonggang Qiu, Jiyuan Guo, Huabing Shu, Qin Wei Unravelling the anchoring effects of Hd-Graphene for lithium‑sulfur batteries: A first-principles calculation, Journal of Energy Storage, 2024, 90, 111842. (IF: 9.4)

      (71) Qun Wang, Jiyuan Guo, Zonggang Qiu, Xiangxiang Tan, Han Wang, Huabing Shu, Unveiling reversible hydrogen storage mechanism for the 2D penta-SiCN material, Int. J. Hydrog. Energy 2024, 77, 486-494. (IF: 7.127)

      (70) Jia Wan,   Haibin Wang  and  Huabing Shu* Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory, Journal of Materials Chemistry C 2024, 12, 14642-14649. (IF: 6.4)

      (69) Huabing Shu* Functionalized hexagonal boron nitride bilayers: Desirable electro-optical properties for optoelectronic applications, Phys. Chem. Chem. Phys. 2024, 26, 20059-20067. (IF: 3.3)

      (68) Huabing Shu* Electronic and Optical Properties of Two-Dimensional MoSi2P4/BAs Heterostructures. J. Phys. Chem. C 2024, 128, 7759-7765.  (IF: 3.700)

      (67) Huabing Shu*; Jiyuan Guo Enhanced stability and tunable optoelectronic properties of silicon-carbon monolayer by strain and surface functionalization. Journal of Materials Chemistry C 2024, 12 (16), 5916-5925. (IF: 6.4) 

      (66) Huabing Shu*; Jiyuan Guo Strain effects of stability, transport, and electro-optical properties of novel Ga2TeS monolayer. Journal of Materials Science 2024, 59, 2403–2415.  (IF: 4.5)


      2023年

      (65) Ren, K.; Huang, L.; Shu, H.; Zhang, G.; Mu, W.; Zhang, H.; Qin, H.; Zhang, G. Impacts of Defects on Mechanical and Thermal Properties of SiC and GeC Monolayers. Phys. Chem. Chem. Phys. 2023, 25,32378-32386. (IF: 3.3)

      (64) Kai Ren*; Huabing Shu*; Lei Huang; Ke Wang; Yi Luo; Wenyi Huo; Changwei Bi; and Yu Jing Predicted XN (X = C, Si, Ge, and Sn) Monolayers with Ultrahigh Carrier Mobility: Potential Photocatalysts for Water Splitting. J. Phys. Chem. C 2023, 127 (43), 21006-21014. (IF: 3.7)

      (63)Shu, H.* Two Janus Ga2STe Monolayers：Electronic, Optical, and Photocatalytic Properties. Phys. Chem. Chem. Phys. 2023, 25, 7937–7945. (IF: 3.3)  

      (62) Shu, H.* Hydrogenation-induced interfacial bonding effects on the structural, electronic, and optical properties of GaN bilayer. Vacuum 2023, 213, 112080. (IF: 4.11) 

      (61) Shu, H.*; Liu, X. Electronic and optical properties of Janus Ga2STe bilayer: A promising candidate for excitonic solar cell. Journal of Materials Chemistry C 2023, 11(43), 15074-15083. (IF: 6.4) （中科院大类：材料科学 2区，TOP ）

      (60) Dazhong Sun, Wentao Li, Anqi Shi, Kaifei Liu, Wenxia Zhang, Huabing Shu, Fengfeng Chi, Bing Wang, Xiuyun Zhang, Xianghong Niu; Modulating impurity levels in two-dimensional polar materials for photocatalytic overall water splitting. Appl. Phys. Lett. 2023, 123 (17), 173902. (IF: 4.000)

      (59) Wang, H.; Kong, F.; Qiu, Z.; Guo, J.; Shu, H.; Wei, Q. Theoretical Prediction of 2D Biphenylene as a Potential Anchoring Material for Lithium–Sulfur Batteries. Phys. Chem. Chem. Phys. 2023, 25 (37), 25240–25250. (IF: 3.300)

      (58) Qiu, Z.; Kong, F.; Wang, H.; Guo, J.; Shu, H.; Dai, J. Computational Evaluation of Lithium Functionalized Penta-BN2 as Promising Reversible Hydrogen Storage. Int. J. Hydrog. Energy 2023, 48 (92), 36051-36062. (IF: 7.127)

      (57) Pan, C.; Li, W.; Shi, A.; Zhang, W.; Shu, H.; Chi, F.; Chen, W.; Niu, X.; Wang, B.; Zhang, X. Enhancing the Contact Performance of Two-Dimensional Metals/In2S3 Junctions by the Self-Repair of Sulfur Vacancies in Air. ACS Appl. Electron. Mater. 2023, 5 (8), 4485–4493. (IF: 4.673) 

      (56) Kong, F.; Chen, L.; Yang, M.; Guo, J.; Wan, J.; Shu, H.; Dai, J. Investigation of the Anchoring and Electrocatalytic Properties of Pristine and Doped Borophosphene for Na–S Batteries. Phys. Chem. Chem. Phys. 2023, 25, 5443–5452.  (IF: 3.300) 

      (55) Ren, K.; Shu, H.; Wang, K.; Qin, H. Two-Dimensional MX2Y4 Systems: Ultrahigh Carrier Transport and Excellent Hydrogen Evolution Reaction Performances. Phys. Chem. Chem. Phys. 2023, 25 (6), 4519–4527.  (IF: 3.300)


      2022年

      (54) Shu, H.*; Liu, X. Interfacial Electronic Characteristics and Tunable Contact Types in Novel Silicene/Janus Ga2STe Heterobilayers. Surfaces and Interfaces 2022, 35, 102451. (IF: 6.137)

      (53) Shu, H.* Structural, Mechanical, and Electro-Optical Properties of Hydrogenated Graphene/h-BN Heterobilayer. Eur. Phys. J. Plus 2022, 137 (11), 1225. (IF: 3.758)

      (52) Shu, H.*; Liu, X. Tuning Electronic and Optical Properties of Graphene/h-BN Heterobilayer via Surface Modification. Appl. Surf. Sci. 2022, 605, 154591. (IF: 7.392) （中科院大类：材料科学 1区，TOP ）

      (51)  Shu, H.* Highly-anisotropic carrier transport and optical properties of two-dimensional titanium trisulfide. Journal of Materials Science 2022, 57 (5), 3486–3496. (IF: 4.682)

      (50) Shu, H.-B.*; Guo, J.-Y. Structural, Electronic, and Optical Properties of C3B and C3B0·5N0.5 Monolayers: A Many-Body Study. Physica E: Low-Dimensional Systems and Nanostructures 2022, 138, 115119. (IF: 3.369 )

      (49) Kong, F.; Chen, L.; Yang, M.; Guo, J.; Wang, Y.; Shu, H.; Dai, J. Theoretical Probing the Anchoring Properties of BNP2 Monolayer for Lithium-Sulfur Batteries. Appl. Surf. Sci. 2022, 594, 153393. (IF: 7.392)

      (48) Chen, L.; Yang, M.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Metallic Penta-Graphene/Penta-BN2 Heterostructure with High Specific Capacity: A Novel Application Platform for Li/Na-Ion Batteries. J. Alloys Compd. 2022, 901, 163538. (IF: 6.371)

      (47) Ren, K.; Shu, H.; Huo, W.; Cui, Z.; Xu, Y. Tuning Electronic, Magnetic and Catalytic Behaviors of Biphenylene Network by Atomic Doping. Nanotechnology 2022, 33 (34), 345701. (IF: 3.953)

      (46) Yang, M.; Chen, L.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Promising Application of a SiC2/C3B Heterostructure as a New Platform for Lithium-Ion Batteries. Phys. Chem. Chem. Phys. 2022, 24 (11), 6926–6934. (IF: 3.945)

      (45) Yang, M.; Chen, L.; Kong, F.; Guo, J.; Shu, H.; Dai, J. Metallic Penta-BN2 Monolayer: A Novel Platform for Non-Lithium-Ion Batteries with High Capacity and Splendid Cyclicity. Mater. Sci. Semicond. Process 2022, 149, 106849. (IF: 3.927)

      (44) Yang, M.; Chen, L.; Kong, F.; Wan, J.; Guo, J.; Shu, H.; Dai, J. Rational Design of Intrinsic and Defective BGe Monolayer as the Anode Material for Li-Ion Batteries. J. Solid State Chem. 2022, 314, 123418. (IF: 3.656)


      2021年

      (43) Shu, H.* Strain Effects on Stability, Electronic and Optical Properties of Two-Dimensional C4X2 (X = F, Cl, Br). Journal of Materials Chemistry C 2021, 9 (13), 4505–4513. (IF: 8.067) 

      (42) Shu, H.* Adjustable Electro-Optical Properties of Novel Graphene-like SiC2 via Strain Engineering. Appl. Surf. Sci. 2021, 559, 149956. (IF: 7.392) （中科院大类：材料科学 1区，TOP ）

      (41) Shu, H.* Tensile Strain Effects on Electronic and Optical Properties of Functionalized Diamondene-like Si4. Journal of Materials Science 2021, 56 (9), 5684–5696. (IF: 4.682)

      (40) Shu, H.* Novel C3B/SiC2 Heterobilayer: Electro-optical Properties Induced by Different Interlayer Coupling. Advanced Theory and Simulations 2021, 4 (12), 2100275. (IF: 4.105)

      (39) Shu, H.* Novel Janus Diamane C4FCl: A Stable and Moderate Bandgap Semiconductor with a Huge Excitonic Effect. Phys. Chem. Chem. Phys. 2021,23 (34),18951-18957.(IF: 3.945) （中科院大类：化学 2区，TOP ）

      (38) Chen, L.; Du, W.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Modelling of Monolayer Penta-PtN2 as an Anode Material for Li/Na-Ion Storage. Mater. Chem. Phys. 2021, 262, 124312. (IF: 4.778)

      (37) Zhu, Z.; Ren, K.; Shu, H.; Cui, Z.; Huang, Z.; Yu, J.; Xu, Y. First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van Der Waals Heterostructure with High Solar-to-Hydrogen Efficiency. Catalysts 2021, 11 (8), 991.(IF: 4.501)

      (36) Chen, L.; Yang, M.; Kong, F.; Du, W.; Guo, J.; Shu, H. Penta-BCN Monolayer with High Specific Capacity and Mobility as a Compelling Anode Material for Rechargeable Batteries. Phys. Chem. Chem. Phys. 2021, 23 (32), 17693–17702. (IF: 3.945)

      (35) Ren, K.; Shu, H.; Huo, W.; Cui, Z.; Yu, J.; Xu, Y. Mechanical, Electronic and Optical Properties of Novel B2P6 Monolayer: Ultrahigh Carrier Mobility and Strong Optical Absorption. Phys. Chem. Chem. Phys. 2021, 23, 24915-24921.(IF: 3.945)

      (34) Du, W. L.; Chen, L.; Guo, J. Y.; Shu, H. B. Novel Borophosphene as a High Capacity Anode Material for Li-Ion Storage. J. Solid State Chem. 2021, 296, 121950. (IF: 3.656)


      2020年

      (33) Shu, H.* A Type-II Blue Phosphorus/MoSe2 van Der Waals Heterostructure: Improved Electronic and Optical Properties via Vertical Electric Field.  Materials Advances 2020, 1 (6), 1849–1857. (IF: 5.000)

      (32) Shu, H.* Structural Stability,Tunable Electronic and Optical Properties of Two-Dimensional WS2 and GaN Heterostructure: First-Principles Calculations. Mater. Sci. Eng. B 2020, 261,114672. (IF: 4.706) 

      (31) Guo, J.; Tian, B.; Shu, H.; Wang, Y.; Dai, J. Multidimensional B4N Materials as Novel Anode Materials for Lithium Ion Batteries. Phys. Chem. Chem. Phys. 2020, 22 (35), 19913–19922. (IF: 3.945)

      (30) Tian, B.; Huang, T.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Performance Effects of Doping Engineering on Graphene-like C3N as an Anode Material for Alkali Metal Ion Batteries. Mater. Sci. Semicond. Process 2020, 109, 104946. (IF: 4.644)

      (29) Luo, Y.; Wang, S.; Shu, H.; Chou, J.-P.; Ren, K.; Yu, J.; Sun, M. A MoSSe/Blue Phosphorene Vdw Heterostructure with Energy Conversion Efficiency of 19.9% for Photocatalytic Water Splitting. Semicond. Sci. Technol. 2020, 35 (12), 125008. (IF: 2.048) 

      (28) Tian, B.; Du, W.; Chen, L.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Probing Pristine and Defective NiB6 Monolayer as Promising Anode Materials for Li/Na/K Ion Batteries. Appl. Surf. Sci. 2020, 527, 146580. (IF: 6.707)


      2019年

      (27) H. Shu*, X. Niu, X. Ding, Y. Wang, Effects of strain and surface modification on stability, electronic and optical properties of GaN monolayer, Appl. Surf. Sci. 2019, 479,  475–481. (IF: 7.392)（中科院大类：材料科学 2区，TOP ）

      (26) Shu, H.*; Zhao, M.; Sun, M. Theoretical Study of GaN/BP van Der Waals Nanocomposites with Strain-Enhanced Electronic and Optical Properties for Optoelectronic Applications. ACS Appl. Nano Mater. 2019, 2 (10), 6482–6491.(IF: 6.140) 

      (25) Huabing Shu*, Jiyuan Guo, XianghongNiu, Electronic, photocatalytic and optical  properties of two-dimensional boron pnictides, Journal of Materials Science 2019, 54,2278-2288. (IF: 4.682)

      (24)  Shu, H.*; Wang, Y.; Sun, M. Enhancing Electronic and Optical Properties of Monolayer MoSe2 via a MoSe2 /Blue Phosphorene Heterobilayer. Phys. Chem. Chem. Phys. 2019, 21 (28), 15760–15766. (IF: 3.945) （中科院大类：化学 2区，TOP ）

      (23) Huabing Shu*, Electronic, transport, and optical properties of atomically thin silicon phosphide: first-principles calculations, Materials Research Express 2019, 6, 026428. (IF: 2.025)

      (22) Cui, Z.; Ren, K.; Zhao, Y.; Wang, X.; Shu, H.; Yu, J.; Tang, W.; Sun, M. Electronic and Optical Properties of van Der Waals Heterostructures of G-GaN and Transition Metal Dichalcogenides. Appl. Surf. Sci. 2019, 492, 513–519. (IF: 7.392)

      (21) Niu, X.; Yi, Y.; Meng, L.; Shu, H.; Pu, Y.; Li, X. Two-Dimensional Phosphorene, Arsenene, and Antimonene Quantum Dots: Anomalous Size-Dependent Behaviors of Optical Properties.J. Phys. Chem. C 2019, 123 (42), 25775–25780. (IF: 4.309)

      (20) Tian, B.; Huang, T.; Guo, J.; Shu, H; Wang, Y.; Dai, J. Gas Adsorption on the Pristine Monolayer GeP3: A First-Principles Calculation. Vacuum 2019, 164, 181–185. (IF: 4.100)

      (19) Huang, T.; Tian, B.; Guo, J.; Shu, H.; Wang, Y.; Dai, J. Semiconducting Borophene as a Promising Anode Material for Li-Ion and Na-Ion Batteries. Mater. Sci. Semicond. Process 2019, 89, 250–255. (IF: 3.927)

      2018年

      (18) Huabing Shu*, Yunhai Li, XianghongNiu, Jiyuan Guo, Electronic structures and optical properties of arsenene and antimonene under strain and electric field, Journal of Materials Chemistry C 2018, 6, 83-90. (IF: 8.067)

      (17) Huabing Shu*, Jiyuan Guo, Electronic and optical properties of phosphorene-like arsenic phosphorus: A many-body study, Materials Research Express 2018, 5 (3), 036302. (IF: 2.025)

      2017年

      (16) XianghongNiu, Yunhai Li, Qionghua Zhou, Huabing Shu, Jinlan Wang*, Arsenene-based heterostructures: high-effecient bifunctional materials for photovoltaics and photocatalytics. ACS Applied Materials & Interfaces 2017, 9, 42856-42861 (IF: 10.383) 

      (15) Huabing Shu*, Yilong Tong, Jiyuan Guo, Novel electronic and optical properties of ultrathin silicene/arsenene heterostructures and electric field effects, Phys. Chem. Chem. Phys. 2017, 19, 10644-10650. (IF: 4.123)

      (14) XianghongNiu, Huabing Shu, Yunhai Li, Jinlan Wang*, Photoabsorption Tolerance of Intrinsic Point Defects and Oxidation in Black Phosphorus Quantum Dots, J. Phys. Chem. Lett. 2017, 8, 161-166. (IF: 9.353)

      (13) XianghongNiu, Yunhai Li, Huabing Shu, Xiaojing Yao, Jinlan Wang*, Efficient Carrier Separation in Graphitic Zinc Oxide and Blue Phosphorus van der Waals heterostructure, J. Phys. Chem. C 2017, 121, 3648-3653. (IF: 4.509)


      2016年

      (12) Huabing Shu, Yunhai Li, XianghongNiu and Jinlan Wang*, Greatly Enhanced Optical Absorption of Defective MoS2 Monolayer through Oxygen Passivation, ACS Applied Materials &Interfaces 2016, 8, 13150-13156. (IF: 10.383)

      (11)  Huabing Shu, Yunhai Li, XianghongNiu and Jinlan Wang*, The Stacking Dependent Electronic Structure and Optical Properties of Bilayer Black Phosphorus, Phys. Chem. Chem. Phys. 2016, 18, 6085-6091. (IF: 4.123)

      (10) XianghongNiu, Huabing Shu#, Zunluo Zhu, Qian Chen*, Extensive Theoretical Studies on the Low-Lying Electronic States of BBr+, Spectrochimica Acta Part A 2016, 159, 60-67. (IF: 4.831)

      (9)  XianghongNiu, Yunhai Li, Huabing Shu, Jinlan Wang*, Revealing the underlying absorptionand emission mechanism of nitrogen doped graphene quantum dots, Nanoscale 2016, 8, 19376-19382. (IF: 7.367)

      (8)  XianghongNiu, Yunhai Li, Huabing Shu, Jinlan Wang*, Anomalous Size Dependence of Optical Properties in Black Phosphorus Quantum Dots, J. Phys. Chem. Lett. 2016, 7, 370-375. (IF: 9.353)


      2015年

      (7) Huabing Shu, Yunhai Li, Shudong Wang, Jinlan Wang*, Thickness-Dependent Electronic and Optical Properties of Bernal-Stacked Few-Layer Germanane, J. Phys. Chem. C 2015, 119, 15526-15531. (IF: 4.509)

      (6) Huabing Shu, Yunhai Li, Shudong Wang, Jinlan Wang*, Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene, Phys. Chem. Chem. Phys. 2015, 17, 4542-4550. (IF: 4.449)

      (5) Yunhai Li, Huabing Shu, Shudong Wang, Jinlan Wang*, Electronic and Optical Properties of Graphene Quantum Dots: The Role of Many-body Effects, J. Phys. Chem. C 2015, 119, 4983-4989. (IF: 4.509)

      (4) Yunhai Li, Huabing Shu, Shudong Wang, Jinlan Wang*, Electronic and Optical Properties of Edge-Functionalized Graphene Quantum Dots and the Underlying Mechanism, J. Phys. Chem. C 2015, 119, 24950–24957. (IF: 4.509)

        

      2014年

      (3) Huabing Shu, Shudong Wang, Yunhai Li, Joanne Yip, and Jinlan Wang*, Tunable Electronic and Optical Properties of Monolayer Silicane under Tensile Strain: A Many-body Study, J. Chem. Phys. 2014, 141, 064707. (IF: 4.304)


      2008年

      (2) Ma, R.; Huang, G. Q.; Wang, W.; Shu, H. B.; Liu, S.; Liu, M. Effect of Structure on the Superconductivity of CaAlSi and SrAlSi: Density Functional Calculations, Physica C 2008, 468 (21), 2233–2240. (IF: 1.534) 


      2007年 

      (1) Shu, H. B.; Liu, S.; Ma, R.; Huang, G. Q.; Liu, M. First principles calculations of the effect of tension of MgB2 film on its superconductivity, Acta Physica Sinica, 2007, 56 (12), 7262-7265. (IF: 0.906)









  • 2000/09-2004/07，南京师范大学，物理科学和技术学院，本科，物理学专业

    2005/09-2008/03，东南大学，物理学院，硕士，凝聚态物理专业

    2013/03-2016/06，东南大学，物理学院，博士，物理学专业


  • 《大学物理》、《计算物理》