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  • Introduction

  • Research Focus





    2025年

    (81)

    (80)

    (79)

    (78)

    (77)

    (76)

    (75)

    (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, DOI: 10.1039/D4NR04545A. (IF: 5.800)

    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: 9.400)

    (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: 9.400)

    (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: 6.400)

    (69) Huabing Shu* Functionalized hexagonal boron nitride bilayers: Desirable electro-optical properties for optoelectronic applications, Phys. Chem. Chem. Phys. 2024, 26, 20059-20067. (IF: 3.300)

    (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: 6.400) 

    (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: 4.500)


    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: 3.300)

    (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: 3.700)

    (63)Shu, H.* Two Janus Ga2STe Monolayers：Electronic, Optical, and Photocatalytic Properties. Phys. Chem. Chem. Phys. 2023, 25, 7937–7945. (IF: 3.300)  

    (62) Shu, H.* Hydrogenation-induced interfacial bonding effects on the structural, electronic, and optical properties of GaN bilayer. Vacuum 2023, 213, 112080. (IF: 4.110) 

    (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: 6.400) （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)









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