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. Energy2024, 77, 486-494.(IF: 7.127)

(70)Jia Wan, Haibin WangandHuabing Shu*Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory,Journal of Materials Chemistry C2024,12, 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. C2024, 128, 7759-7765.(IF: 3.700)

(67)Huabing Shu^*; Jiyuan GuoEnhanced stability and tunable optoelectronic properties of silicon-carbon monolayer by strain and surface functionalization.Journal of Materials Chemistry C2024,12(16), 5916-5925.(IF: 6.400)

(66)Huabing Shu^*; Jiyuan GuoStrain effects of stability, transport, and electro-optical properties of novel Ga₂TeS monolayer.Journal ofMaterials Science2024,59, 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 JingPredicted XN (X = C, Si, Ge, and Sn) Monolayers with Ultrahigh Carrier Mobility: Potential Photocatalysts for Water Splitting.J. Phys. Chem. C2023,127(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.Vacuum2023,213, 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 C2023,11(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-BN₂as Promising Reversible Hydrogen Storage.Int. J. Hydrog. Energy2023,48(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/In₂S₃Junctions 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 MX₂Y₄Systems: 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/JanusGa₂STeHeterobilayers.Surfaces and Interfaces2022,35, 102451.(IF: 6.137)

(53)Shu, H.^*Structural, Mechanical, and Electro-Optical Properties of Hydrogenated Graphene/h-BN Heterobilayer.Eur. Phys. J. Plus2022,137(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 ofMaterials Science2022,57(5), 3486–3496.(IF:4.682)

(50)Shu, H.-B.*; Guo, J.-Y. Structural, Electronic, and Optical Properties ofC₃B and C₃B_0·5N_0.5Monolayers: A Many-Body Study.Physica E: Low-Dimensional Systems and Nanostructures2022,138, 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 BNP₂Monolayer 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-BN₂Heterostructure 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.Nanotechnology2022,33(34), 345701.(IF: 3.953)

(46)Yang, M.; Chen, L.; Kong, F.; Guo, J.;Shu, H.; Dai, J. Promising Application of aSiC₂/C₃BHeterostructure 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-BN₂Monolayer: A Novel Platform for Non-Lithium-Ion Batteries with High Capacity and Splendid Cyclicity.Mater. Sci. Semicond. Process2022,149, 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 C2021,9(13), 4505–4513.(IF: 8.067)

(42)Shu, H.*Adjustable Electro-Optical Properties of Novel Graphene-like SiC2via 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 ofMaterials Science2021,56(9), 5684–5696. (IF:4.682)

(40)Shu, H.*Novel C3B/SiC2Heterobilayer: Electro-optical Properties Induced by Different Interlayer Coupling.Advanced Theory and Simulations2021,4(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.Catalysts2021,11(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/MoSe2van Der Waals Heterostructure: Improved Electronic and Optical Properties via Vertical Electric Field.Materials Advances2020,1(6), 1849–1857.(IF: 5.000)

(32)Shu, H.*Structural Stability,Tunable Electronic and Optical Properties of Two-Dimensional WS2and GaN Heterostructure: First-Principles Calculations.Mater. Sci. Eng. B2020,261,114672.(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. Process2020,109, 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 NiB₆Monolayer 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 Science2019,54,2278-2288.(IF: 4.682)

(24)Shu, H.^*;Wang, Y.; Sun, M. Enhancing Electronic and Optical Properties of Monolayer MoSe₂viaa 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 Express2019,6, 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. C2019,123(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.Vacuum2019,164, 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. Process2019,89, 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 C2018,6, 83-90. (IF: 8.067)

(17)Huabing Shu^*,JiyuanGuo,Electronic and optical properties of phosphorene-like arsenic phosphorus: A many-body study,Materials Research Express2018,5(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 & Interfaces2017,9, 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. C2017,121, 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 &Interfaces2016,8, 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 A2016,159, 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,Nanoscale2016,8, 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. C2015,119, 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. C2015,119, 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. C2015,119, 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 C2008,468(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)