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  • Introduction

  • Research Focus





    2025年

    (84)

    (83)

    (82)

    (81)

    (80)

    (79)

    (78)  L. Chen, J. Guo, X. Tan, F. Tao, Shu, H., 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)









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