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郑小宏,博士,研究员,博士生导师。湖南省隆回县人。1998年和2001年分别于湖南师范大学获学士学位和硕士学位,2005年于中国科学院固体物理研究所获博士学位。2006-2008年美国北卡州立大学物理系博士后。2015-2016年在加拿大麦吉尔大学作访问学者,2017年在香港大学做访问学者。研究方向为低维体系的电子结构和量子输运计算。先后主持了国家自然科学基金青年基金和面上项目4项,中科院合肥研究院人才基金项目和留学回国人员科研启动基金等项目多项,并作为骨干参与了包括 863、973和中科院超级计算重点应用示范项目、重点重大项目在内的多个项目。目前共在Phys. Rev. B (R), Phys. Rev. Lett., ACS Nano, Angew. Chem. Int. Ed., 2D Mater., npj Quantum Information, Carbon, Nanoscale, New J. Phys., J. Phys. Chem. C, J. Chem. Phys., Appl. Phys. Lett.等系列刊物上发表SCI论文120余篇,H因子26

联系方式
地址:安徽省,合肥市,科学岛,中国科学院固体物理研究所(230031)
电话:0551-65591150
Email:xhzheng@theory.issp.ac.cn

论文发表

123). H. Gan, C. Zhang, X. Z. Du, P. Jiang, C. P. Niu, X. H. Zheng, *Y. W. Yin, and X. G. Li, Insights into superconductivity of LaO from experiments and first-principles calculations, Phys. Rev. B 104, 054515 (2021) (Link)

122). Peng Jiang, Lili Kang, Yan-Ling Li, *Xiaohong Zheng, Zhi Zeng, and *Stefano Sanvito, Prediction of a novel 2D Janus ferrovalley material LaBrI, Phys. Rev. B 104, 035430 (2021) (Link)

121). Wei Xiao, Lili Kang, Hua Hao, Yanhong Zhou, *Lei Zhang, *Xiaohong Zheng, and Zhi Zeng, Giant tunneling electroresistance arising from reversible partial metallization of barrier in NaTiO3/BaTiO3/LaTiO3 ferroelectric tunnel junction, Phys. Chem. Chem. Phys. 23, 16349-16356 (2021) (Link)

120). Yan-Hong Zhou, Yuejun Li, Xiaohong Zheng, and Keqiu Chen,The effects of covalent coupling strength on the electron transport properties and rectification in graphene/porphine/graphene molecular junctions, Physica E 134, 114867 (2021) (Link)

119). Lili Kang, Peng Jiang, Xiaoli Zhang, Hua Hao, *Xiaohong Zheng, *Lei Zhang, and Zhi Zeng, Domain-wall Induced Giant Tunneling Electroresistance Effect in Two-dimensional Graphene/In2Se3 Ferroelectric Tunnel Junctions, Physica E 133, 114783 (2021) (Link).

 118). Yaqing Yang, Liwen Zhang, Jun Chen, *Xiaohong Zheng, *Lei Zhang, Liantuan Xiao and Suotang Jia, An Electrically switchable anti-ferroelectric bilayer In2Se3 based opto-spintronics device, Nanoscale 13, 8555-8561(2021) (Link).

117) Hua Hao, Ting Jia, Xiaohong Zheng, Peng Liu and Zhi Zeng, One-electron reduction induced spin transition in Fe(ii) spin crossover molecules and the effect of the ligand dagger, J. Mater. Chem. C 9, 4808-4814  (2021) (Link)

116). Lingling Song,  Zhihong Yang, Liwei Yuan, Lu Liu, Han Zhao, and Xiaohong Zheng, Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping, J. Phys. : Condens. Matt. 33, 195702 (2021) (Link).

115). Lili Kang, Peng Jiang, Hua Hao, Yanhong Zhou, *Xiaohong Zheng, *Lei Zhang, and Zhi Zeng, Giant tunnel electroresistance in ferroelectric tunnel junctions with metal contacts to two-dimensional ferroelectric materials, Phys. Rev. B 103, 125414 (2021) (Link).

114).  Yan-Hong Zhou, Shaohui Yu, Yuejun Li, Xin Luo, *Xiaohong Zheng, and *Lei Zhang,  Pure spin current generation with photogalvanic effect in graphene interconnect junctions, Nanophotonics 10, 1701-1709 (2021) (Link)

113). Peng Jiang, Xixi Tao, Hua Hao, *Yushen Liu, *Xiaohong Zheng and Zhi Zeng, Two-dimensional centrosymmetrical antiferromagnets for spin photogalvanic devices,  npj Quantum Information  7, 21 (2021) (Link).

112). Xiaofei Guo, Liwen Zhang, *Jun Chen, Xiaohong Zheng, *Lei Zhang, Gate tunable self-powered few-layer black phosphorus broadband photodetector, Phys. Chem. Chem. Phys. 23, 399-404 (2021) (Link).

111). Peng Jiang, Lili Kang, Hua Hao, *Xiaohong Zheng, Zhi Zeng, and *Stefano Sanvito, Ferroelectric control of electron half-metallicity in A-type antiferromagnet and its novel application in nonvolatile memory devices, Phys. Rev. B 102, 245417 (2020)  (Link).

110). Peng Jiang, Lili Kang, Xiaohong Zheng, Zhi Zeng, and Stefano Sanvito, Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping, Phys. Rev. B 102, 195408 (2020)(Link)

109). Xixi Tao, Peng Jiang, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Pure spin current generation via photogalvanic effect with spatial inversion symmetry, Phys. Rev. B (Rapid Communication) 102, 081402 (2020)(Link)

108). Lili Kang, Peng Jiang, Hua Hao, Yanhong Zhou, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Giant tunneling electroresistance in two-dimensional ferroelectric tunnel junctions with out-of-plane ferroelectric polarization, Phys. Rev. B 101, 014105 (2020)(Link)

107). Yanhong Zhou, Shaohui Yu, and Xiaohong Zheng, Edge passivation control of graphene nanoribbons for robust pure spin current generation with photogalvanic effect, Carbon 170, 361-367 (2020)(Link)

106). Lingling Song, Liwei Yuan, Zhihong Yang, Xing Chen, Han Zhao, Shaopeng Jin, and Xiaohong Zheng, Generating pure spin current in zigzag graphene nanoribbons by a thermal gradient: the effect of edge doping with BN pairs, J. Phys. D: Appl. Phys. 53, 485304 (2020)(Link)

105). Liwen Zhang, Yaqing Yang, Jun Chen, Xiaohong Zheng, Lei Zhang, Liantuan Xiao, and Suotang Jia, Giant magnetoresistance and dual spin filtering effect in ferromagnetic 6,6,12/gamma-graphyne zigzag nanoribbon lateral heterojunction, Phys. Chem. Chem. Phys. 22, 18548-18555 (2020)(Link)

104). Lingling Song, Hongyuan Cao, Xiyuan Chai, Xiru Chen, Zheng Ye, Yuanzhi Zhou, Xiangzhen Huang, Haoyu Zhu, and Xiaohong Zheng, Highly spin polarized transport in gamma-zigzag graphyne nanoribbon junctions, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 120, 114057 (2020)(Link)

103). Hua Hao, Ting Jia, Xiaohong Zheng, Peng Liu, and Zhi Zeng, Bias induced spin state transition mediated by electron excitations, J. Chem. Phys. 152, 134301 (2020)(Link)

102). Lingling Song, Shaopeng Jin, Ya Liu, Liwei Yuan, Zhihong Yang, Peng Jiang, and Xiaohong Zheng, Thermal gradient driven spin current in BN co-doped ferromagnetic zigzag graphene nanoribbons, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 115, 113684 (2020)(Link)

101). Peng Jiang, Lili Kang, Xixi Tao, Ning Cao, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Robust generation of half-metallic transport and pure spin current with photogalvanic effect in zigzag silicene nanoribbons, J. Phys.: Condens. Matter 31, 495701 (2019)(Link)

100). Yang Lan, Xixi Tao, Xianghua Kong, Yihui He, Xiaohong Zheng, Mark Sutton, Mercouri G. Kanatzidis, Hong Guo, and David G. Cooke, Coherent charge-phonon correlations and exciton dynamics in orthorhombic CH3NH3PbI3 measured by ultrafast multi-THz spectroscopy, J. Chem. Phys. 151, 214201 (2019)(Link)

99). Lili Kang, Peng Jiang, Ning Cao, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Realizing giant tunneling electroresistance in two-dimensional graphene/BiP ferroelectric tunnel junction, Nanoscale 11, 16837-16843 (2019)(Link)

98). Yanhong Zhou, and Xiaohong Zheng, Generating pure spin current with spin-dependent Seebeck effect in ferromagnetic zigzag graphene nanoribbons, J. Phys.: Condens. Matter 31, 315301 (2019)(Link)

97). Xianlong Wang, Chunju Hou, Xiaohong Zheng, and Zhi Zeng, Stability of pyridine-like and pyridinium-like nitrogen in graphene, J. Phys.: Condens. Matter 31, 265403 (2019)(Link)

96). Liwen Zhang, Jun Chen, Xiaohong Zheng, Bin Wang, Lei Zhang, Liantuan Xiao, and Suotang Jia, Gate-tunable large spin polarization in a few-layer black phosphorus-based spintronic device, Nanoscale 11, 11872-11878 (2019)(Link)

95). Yanhong Zhou, Xiaohong Zheng, Zi-Qiang Cheng, and Ke-Qiu Chen, Current Superposition Law Realized in Molecular Devices Connected in Parallel, J. Phys. Chem. C 123, 10462-10468 (2019)(Link)

94). Peng Jiang, Xixi Tao, Lili Kang, Hua Hao, Lingling Song, Jie Lan, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Spin current generation by thermal gradient in graphene/h-BN/graphene lateral heterojunctions, J. Phys. D: Appl. Phys. 52, 015303 (2019)(Link)

93). Lingling Song, Shaopeng Jin, Peng Jiang, Hua Hao, Xiaohong Zheng, and Lei Zhang, Realizing robust half-metallic transport with chemically modified graphene nanoribbons, Carbon 141, 676-684 (2019)(Link)

92). Kaishuai Yang, Chuanguo Zhang, Xiaohong Zheng, Xianlong Wang, and Zhi Zeng, The stability of graphene-based Mobius strip with vacancy and at high-temperature, INTERNATIONAL JOURNAL OF MODERN PHYSICS B 32, 1850350 (2018)(Link)

91). Xialiang Li, Haitao Lei, Jieyu Liu, Xueli Zhao, Shuping Ding, Zongyao Zhang, Xixi Tao, Wei Zhang, Weichao Wang, Xiaohong Zheng, and Rui Cao, Carbon Nanotubes with Cobalt Corroles for Hydrogen and Oxygen Evolution in pH 0-14 Solutions, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 57, 15070-15075 (2018)(Link)

90). Jun Chen, Liwen Zhang, Lei Zhang, Xiaohong Zheng, Liantuan Xiao, Suotang Jia, and Jian Wang, Photogalvanic effect induced fully spin polarized current and pure spin current in zigzag SiC nanoribbons, Phys. Chem. Chem. Phys. 20, 26744-26751 (2018)(Link)

89). Xixi Tao, Peng Jiang, Lili Kang, Hua Hao, Lingling Song, Jie Lan, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Realizing fully spin polarized transport in graphene nanoribbons with design of van der Waals vertical heterostructure leads, J. Phys. D: Appl. Phys. 51, 385301 (2018)(Link)

88). Xiaoli Zhang, Miaomiao Han, Xiaohong Zheng, and Zhi Zeng, The suppression of Cu-related charge localized defects in Cu2ZnSnS4 thin film solar cells, SOLAR ENERGY MATERIALS AND SOLAR CELLS 180, 118-122 (2018)(Link)

87). Rui Pang, Bei Deng, Xingqiang Shi, and Xiaohong Zheng, Giant magnetic anisotropy of heavy p-elements on high-symmetry substrates: a new paradigm for supported nanostructures, NEW JOURNAL OF PHYSICS 20, 043056 (2018)(Link)

86). Liwen Zhang, Zhizhou Yu, Lei Zhang, Xiaohong Zheng, Liantuan Xiao, Suotang Jia, and Jian Wang, A novel electrically controllable volatile memory device based on few-layer black phosphorus, J. Mater. Chem. C 6, 2460-2466 (2018)(Link)

85). Xixi Tao, Lei Zhang, Xiaohong Zheng, Hua Hao, Xianlong Wang, Lingling Song, Zhi Zeng, and Hong Guo, h-BN/graphene van der Waals vertical heterostructure: a fully spin-polarized photocurrent generator, Nanoscale 10, 174-183 (2018)(Link)

84). Hua Hao, Ting Jia, Xiaohong Zheng, Lingling Song, and Zhi Zeng, Realizing bias-induced spin transition with high-spin Mn-II complexes at room temperature, J. Mater. Chem. C 5, 11598-11604 (2017)(Link)

83). Peng Jiang, Xixi Tao, Hua Hao, Lingling Song, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Tuning a zigzag SiC nanoribbon as a thermal spin current generator, 2D Materials 4, 035001 (2017)(Link)

82). Xiaohong Zheng, Xiaobin Chen, Lei Zhang, Liantuan Xiao, Suotang Jia, Zhi Zeng, and Hong Guo, Perfect spin and valley polarized quantum transport in twisted SiC nanoribbons, 2D Materials 4, 025013 (2017)(Link)

81). Hua Hao, Ting Jia, Xiaohong Zheng, and Zhi Zeng, Bias induced spin transitions of spin crossover molecules: the role of charging effect, Phys. Chem. Chem. Phys. 19, 7652-7658 (2017)(Link)

80). Xiaobin Chen, Chenyi Zhou, Zhaohui Zhang, Jingzhe Chen, Xiaohong Zheng, Lei Zhang, Can-Ming Hu, and Hong Guo, Enhancing the spin transfer torque in magnetic tunnel junctions by ac modulation, Phys. Rev. B 95, 115417 (2017)(Link)

79). Hua Hao, XiaoHong Zheng, Ting Jia, Zhi Zeng, and GP IOP, Magnetic crossover realized by electrical methods, NATIONAL CONFERENCE ON THEORY OF MAGNETISM 827, 012003 (2017)(Link)

78). Peng Jiang, Xixi Tao, Hua Hao, Lingling Song, Xiaohong Zheng, and Zhi Zeng, Thermal spin current in zigzag silicene nanoribbons with sp(2)-sp(3) edges, RSC Advances 7, 28124-28129 (2017)(Link)

77). Nuo Liu, Lei Zhang, Xiaobin Chen, Xianghua Kong, Xiaohong Zheng, and Hong Guo, Negative differential resistance in GeSi core-shell transport junctions: the role of local sp(2) hybridization, Nanoscale 8, 16026-16033 (2016)(Link)

76). Xixi Tao, Hua Hao, Xianlong Wang, Xiaohong Zheng, and Zhi Zeng, Realizing stable fully spin polarized transport in SiC nanoribbons with dopant, Appl. Phys. Lett. 108, 233106 (2016)(Link)

75). Zhao Gaofeng, and Zheng Xiaohong, First-principles study of electron transport properties of B_(80) molecular junctions, Chinese Journal of Atomic and Molecular Physics 33, 62-66 (2016)(Link)

74). Wei-Jie Min, Hua Hao, Xian-Long Wang, Xiao-Hong Zheng, and Zhi Zeng, Chemical substitution assisted ion sensing with organic molecules: a case study of naphthalene, RSC Advances 6, 6191-6195 (2016)(Link)

73). Peng Lai Gong, Liang Feng Huang, Xiao Hong Zheng, Yong Sheng Zhang, and Zhi Zeng, Nonlocal and Local Electrochemical Effects of Doping Impurities on the Reactivity of Graphene, J. Phys. Chem. C 119, 10513-10519 (2015)(Link)

72). Hua Hao, XiaoHong Zheng, Ting Jia, and Zhi Zeng, Room temperature memory device using single-molecule magnets, RSC Advances 5, 54667-54671 (2015)(Link)

71). Jun Zhang, Chunsheng Liu, Xiaohong Zheng, Zhi Zeng, and Xin Ju, High-capacity hydrogen storage using Li-decorated Li2P sheet, CHEMICAL PHYSICS LETTERS 614, 129-135 (2014)(Link)

70). Rui-Ning Wang, Xiao-Hong Zheng, Hua Hao, and Zhi Zeng, First-Principles Analysis of Corrugations, Elastic Constants, and Electronic Properties in Strained Graphyne Nanoribbons, J. Phys. Chem. C 118, 23328-23334 (2014)(Link)

69). X. H. Zheng, H. Hao, J. Lan, X. L. Wang, X. Q. Shi, and Z. Zeng, First principles study on the electronic transport properties of C-60 and B-80 molecular bridges, J. Appl. Phys. 116, 073703 (2014)(Link)

68). Peng Lai Gong, Liang Feng Huang, Xiao Hong Zheng, Teng Fei Cao, Ling Ling Song, and Zhi Zeng, The mechanisms of impurity-impurity and impurity-matrix interactions in B/N-doped graphene, CHEMICAL PHYSICS LETTERS 605, 56-61 (2014)(Link)

67). Hong Ding, and X. H. Zheng, Fully spin-polarized transport induced by B doping in graphene nanoribbons, Phys. Lett. A 378, 1945-1951 (2014)(Link)

66). Tengfei Cao, Xiaohong Zheng, Liangfeng Huang, Penglai Gong, and Zhi Zeng, Hydrogen-Coverage-Dependent Stark Effect in Bilayer Graphene and Graphene/BN Nanofilms, J. Phys. Chem. C 118, 10472-10480 (2014)(Link)

65). J. Lan, X. H. Zheng, H. Hao, X. L. Wang, X. Q. Shi, and Z. Zeng, Electrical switching in a Fe-thiacrown molecular device, J. Appl. Phys. 115, 013702 (2014)(Link)

64). L. L. Song, X. H. Zheng, H. Hao, J. Lan, X. L. Wang, and Z. Zeng, Tuning the electron transport properties of boron-nitride nanoribbons with electron and hole doping, RSC Advances 4, 48212-48219 (2014)(Link)

63). Q. Q. Wu, X. H. Zheng, X. Q. Shi, J. Lan, H. Hao, and Z. Zeng, Electron transport enhanced by electrode surface reconstruction: a case study of C-60-based molecular junctions, RSC Advances 4, 44718-44725 (2014)(Link)

62). R. N. Wang, X. H. Zheng, J. Lan, X. Q. Shi, and Z. Zeng, Structural, magnetic and transport properties of carbon chains sandwiched between zigzag graphene nanoribbons, RSC Advances 4, 9172-9177 (2014)(Link)

61). L. L. Song, X. H. Zheng, H. Hao, J. Lan, X. L. Wang, and Z. Zeng, Tuning the electronic and magnetic properties in zigzag boron nitride nanoribbons with carbon dopants, Comp. Mater. Sci. 81, 551-555 (2014)(Link)

60). Jun Zhang, Xiaohong Zheng, Chunsheng Liu, and Zhi Zeng, Probing the Chemical Bonding and Electron Structure of the Benzoate model for Fe-MoF-5, MRS Proceedings 1548, mrss13-1548-n01-07 (2013)(Link)

59). Xiaohong Zheng, Jie Lan, Hua Hao, and Zhi Zeng, Application of GPU Acceleration in First Principles Transport Calculations, E-Science Technology & Application 4, 90-96 (2013)(Link)

58). Teng Fei Cao, Liang Feng Huang, Xiao Hong Zheng, Wang Huai Zhou, and Zhi Zeng, Adsorption configurations and scanning voltage determined STM images of small hydrogen clusters on bilayer graphene, J. Chem. Phys. 139, 194708 (2013)(Link)

57). Xianlong Wang, Xiaohong Zheng, and Zhi Zeng, Ferromagnetic sandwich-like wires constructed with transition metals and anthracene, Appl. Phys. Lett. 103, 032404 (2013)(Link)

56). Teng Fei Cao, Liang Feng Huang, Xiao Hong Zheng, Peng Lai Gong, and Zhi Zeng, Understanding the stability and dynamical process of hydrogen trimers on graphene, J. Appl. Phys. 113, 173707 (2013)(Link)

55). Da-Yong Liu, Ya-Min Quan, Xiao-Jun Zheng, Xiang-Long Yu, and Liang-Jian Zou, Band filling and correlation controlling electronic properties and magnetism in KxFe2-ySe2: a slave boson study, J. Phys.: Condens. Matter 25, 125601 (2013)(Link)

54). Liang Feng Huang, Guo Ren Zhang, Xiao Hong Zheng, Peng Lai Gong, Teng Fei Cao, and Zhi Zeng, Understanding and tuning the quantum-confinement effect and edge magnetism in zigzag graphene nanoribbon, J. Phys.: Condens. Matter 25, 055304 (2013)(Link)

53). Lingju Guo, Xiaohong Zheng, Z. Zeng, and Chao Zhang, Spin orbital effect in lanthanides doped silicon cage clusters, CHEMICAL PHYSICS LETTERS 550, 134-137 (2012)(Link)

52). J. Lan, X. H. Zheng, L. L. Song, R. N. Wang, and Z. Zeng, B, C and N adatoms effects on the transport properties in zigzag graphene nanoribbons, Solid State Commun. 152, 1635-1640 (2012)(Link)

51). X. H. Zheng, L. F. Huang, X. L. Wang, J. Lan, and Z. Zeng, Band gap engineering in armchair-edged graphene nanoribbons by edge dihydrogenation, Comp. Mater. Sci. 62, 93-98 (2012)(Link)

50). X. H. Zheng, X. L. Wang, L. F. Huang, H. Hao, J. Lan, and Z. Zeng, Stabilizing the ground state in zigzag-edged graphene nanoribbons by dihydrogenation, Phys. Rev. B 86, 081408 (2012)(Link)

49). Yan-hong Zhou, Ling-zhi Yuan, and Xiao-hong Zheng, Ab initio study of the transport properties of a light-driven switching molecule azobenzene substituent, Comp. Mater. Sci. 61, 145-149 (2012)(Link)

48). X. H. Zheng, J. Lan, X. L. Wang, L. F. Huang, H. Hao, and Z. Zang, Orbital symmetry induced conductance switching in a graphene nanoribbon heterojunction with different edge hydrogenations, Appl. Phys. Lett. 101, 053101 (2012)(Link)

47). Zhikun Wu, Man Wang, Jiao Yang, Xiaohong Zheng, Weiping Cai, Guowen Meng, Huifeng Qian, Huimin Wang, and Rongchao Jin, Well-Defined Nanoclusters as Fluorescent Nanosensors: A Case Study on Au25(SG)18, SMALL 8, 2028-2035 (2012)(Link)

46). Hua Hao, XiaoHong Zheng, RuiNing Wang, Zhi Zeng, and H. Q. Lin, Spin-flip effect on transport properties of a Mn-3 molecule, J. Appl. Phys. 111, 07B303 (2012)(Link)

45). Lingju Guo, Xiaohong Zheng, Chunsheng Liu, Wanghuai Zhou, and Zhi Zeng, An ab initio study of cluster-assembled hydrogenated silicon nanotubes, COMPUTATIONAL AND THEORETICAL CHEMISTRY 982, 17-24 (2012)(Link)

44). Hua Hao, XiaoHong Zheng, LingLing Song, RuiNing Wang, and Zhi Zeng, Electrostatic Spin Crossover in a Molecular Junction of a Single-Molecule Magnet Fe-2, PHYSICAL REVIEW LETTERS 108, 017202 (2012)(Link)

43). R. N. Wang, X. H. Zheng, L. L. Song, and Z. Zeng, Ab initio study on the electronic transport properties of carbon nanotube intramolecular junctions, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE 208, 2803-2808 (2011)(Link)

42). Lingju Guo, Xiaohong Zheng, and Zhi Zeng, Transition metal encapsulated hydrogenated silicon nanotubes: Silicon-based half-metal, Phys. Lett. A 375, 4209-4213 (2011)(Link)

41). Liang Feng Huang, Xiao Hong Zheng, Guo Ren Zhang, Long Long Li, and Zhi Zeng, Understanding the Band Gap, Magnetism, and Kinetics of Graphene Nanostripes in Graphane, J. Phys. Chem. C 115, 21088-21097 (2011)(Link)

40). L. L. Song, X. H. Zheng, R. N. Wang, H. Hao, and Z. Zeng, Electron transport in metallic carbon nanotubes with multiple B and N dopants, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 44, 411-415 (2011)(Link)

39). Liang Feng Huang, Mei Yan Ni, Guo Ren Zhang, Wang Huai Zhou, Yong Gang Li, Xiao Hong Zheng, and Zhi Zeng, Modulation of the thermodynamic, kinetic, and magnetic properties of the hydrogen monomer on graphene by charge doping, J. Chem. Phys. 135, 064705 (2011)(Link)

38). Liang Feng Huang, Mei Yan Ni, Yong Gang Li, Wang Huai Zhou, Xiao Hong Zheng, Ling Ju Guo, and Zhi Zeng, The thermodynamic and kinetic properties of hydrogen dimers on graphene, SURFACE SCIENCE 605, 1489-1496 (2011)(Link)

37). R. N. Wang, X. H. Zheng, L. L. Song, and Z. Zeng, First-principles study on electron transport of carbon dumbbells C-60-C-n-C-60, J. Chem. Phys. 135, 044703 (2011)(Link)

36). Hua Hao, XiaoHong Zheng, ZhenXiang Dai, and Zhi Zeng, Gate-induced switching in single-molecule magnet (MnCuII)-Cu-III, J. Appl. Phys. 110, 023702- 1 (2011)(Link)

35). Z. W. Ouyang, N. M. Xia, S. S. Sheng, J. Chen, Z. C. Xia, G. H. Rao, and X. H. Zheng, Structural distortion and orbital ordering in the triangular-lattice antiferromagnet NaVO2 from first principles, Phys. Rev. B 83, 094417 (2011)(Link)

34). X. H. Zheng, X. L. Wang, Z. X. Dai, and Z. Zeng, Tuning the transport properties of a (C-60)(2) bridge with electron and hole dopings, J. Chem. Phys. 134, 044708 (2011)(Link)

33). J. Bernholc, V. Ranjan, X. H. Zheng, J Jiang, W Lu, T. A. Abtew, P. Boguslawski, M Buongiorno Nardelli, and V. Meunier, Properties of High-Performance Capacitor Materials and Nanoscale Electronic Devices, Proceedings of DoD 2010 Users Group Conference, IEEE Computer Society 2010, 195-200 (2011)(Link)

32). R. N. Wang, X. H. Zheng, Z. X. Dai, H. Hao, L. L. Song, and Z. Zeng, Anchoring group effects in molecular devices: An ab initio study on the electronic transport of a carbon-dimer, Phys. Lett. A 375, 657-660 (2011)(Link)

31). Liang Feng Huang, Mei Yan Ni, Xiao Hong Zheng, Wang Huai Zhou, Yong Gang Li, and Zhi Zeng, Ab Initio Simulations of the Kinetic Properties of the Hydrogen Monomer on Graphene, J. Phys. Chem. C 114, 22636-22643 (2010)(Link)

30). Xiaohong Zheng, Wenchang Lu, Tesfaye A. Abtew, Vincent Meunier, and Jerry Bernholc, Negative Differential Resistance in C-60-Based Electronic Devices, ACS NANO 4, 7205-7210 (2010)(Link)

29). L. L. Li, X. H. Zheng, and W. Xu, Magneto-optical absorption by InAs/GaSb-based type II and broken-gap quantum well, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 43, 17-21 (2010)(Link)

28). X. H. Zheng, L. L. Song, R. N. Wang, H. Hao, L. J. Guo, and Z. Zeng, Electronic structures and transverse electrical field effects in folded zigzag-edged graphene nanoribbons, Appl. Phys. Lett. 97, 153129 (2010)(Link)

27). Xianlong Wang, Xiaohong Zheng, Meiyan Ni, Liangjian Zou, and Zhi Zeng, Theoretical investigation of Mobius strips formed from graphene, Appl. Phys. Lett. 97, 123103 (2010)(Link)

26). L. L. Song, X. H. Zheng, R. L. Wang, and Z. Zeng, Dangling Bond States, Edge Magnetism, and Edge Reconstruction in Pristine and B/N-Terminated Zigzag Graphene Nanoribbons, J. Phys. Chem. C 114, 12145-12150 (2010)(Link)

25). H. Hao, X. H. Zheng, Z. X. Dai, and Z. Zeng, Spin-filtering transport and switching effect of MnCu single-molecule magnet, Appl. Phys. Lett. 96, 192112 (2010)(Link)

24). X. H. Zheng, X. L. Wang, T. A. Abtew, and Z. Zeng, Building Half-Metallicity in Graphene Nanoribbons by Direct Control over Edge States Occupation, J. Phys. Chem. C 114, 4190-4193 (2010)(Link)

23). X. H. Zheng, I. Rungger, Z. Zeng, and S. Sanvito, Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons, Phys. Rev. B 80, 235426 (2009)(Link)

22). X. H. Zheng, R. N. Wang, L. L. Song, Z. X. Dai, X. L. Wang, and Z. Zeng, Impurity induced spin filtering in graphene nanoribbons, Appl. Phys. Lett. 95, 123109 (2009)(Link)

21). X. H. Zheng, G. R. Zhang, Z. Zeng, Victor M. Garcia-Suarez, and Colin J. Lambert, Effects of antidots on the transport properties of graphene nanoribbons, Phys. Rev. B 80, 075413 (2009)(Link)

20). Zheng Xiao-Hong, Dai Zhen-Xiang, Wang Xian-Long, and Zeng Zhi, Effects of B and N doping on spin polarized transport in graphene nanoribbons, Acta Physica Sinica 58, 0-0 (2009)(Link)

19). Xiaohong Zheng, Zhenxiang Dai, and Zhi Zeng, The size effects of electrodes in molecular devices: an ab initio study on the transport properties of C-60, J. Phys.: Condens. Matter 21, 145502 (2009)(Link)

18). Yan-hong Zhou, Xiao-hong Zheng, Ying Xu, and Zhao Yang Zeng, First-principles study on the differences between the equilibrium conductance of carbon and silicon atomic wires, J. Phys.: Condens. Matter 20, 045225 (2008)(Link)

17). X. Q. Shi, Z. X. Dai, G. H. Zhong, X. H. Zheng, and Z. Zeng, Spin-polarized transport in carbon nanowires inside semiconducting carbon nanotubes, J. Phys. Chem. C 111, 10130-10134 (2007)(Link)

16). X. L. Wang, Z. Zeng, X. H. Zheng, and H. Q. Lin, First-principles investigations of Co- and Fe-doped SnO2, J. Appl. Phys. 101, 09H104 (2007)(Link)

15). Guohua Zhong, Jianglong Wang, Zhi Zeng, Xiaohong Zheng, and Haiqing Lin, Induced effects by the substitution of Mg in MgCNi3, J. Appl. Phys. 101, 09G520 (2007)(Link)

14). Z. X. Dai, X. Q. Shi, X. H. Zheng, X. L. Wang, and Z. Zeng, Ab initio investigations of the transport properties of a Ge-7 cluster, Phys. Rev. B 75, 155402 (2007)(Link)

13). Zhou Yan-Hong, Xu Ying, and Zheng Xiao-Hong, First principles study on the effects of the H2O molecules on the transport properties of a carbon wire, Acta Physica Sinica 56, 1093-1098 (2007)(Link)

12). Yan-hong Zhou, Xiao-hong Zheng, Ying Xu, and Zhao Yang Zeng, Current rectification by asymmetric molecules: An ab initio study, J. Chem. Phys. 125, 244701 (2006)(Link)

11). Zhou Yan-Hong, Zheng Xiao-Hong, Xu Ying, Zeng Zhao-Yang, and Zeng Zhi, Effects of relative orientation of molecules on electron transport in molecular devices, Chin. Phys. Lett. 23, 2609-2612 (2006)(Link)

10). X. Q. Shi, Z. X. Dai, X. H. Zheng, and Z. Zeng, Ab initio electron transport study of carbon and boron-nitrogen nanowires, JOURNAL OF PHYSICAL CHEMISTRY B 110, 16902-16907 (2006)(Link)

9). Xiaohong Zheng, Xingqiang Shi, Zhenxiang Dai, and Zhi Zeng, Transport properties of the Au-32 cluster with fullerene symmetry, Phys. Rev. B 74, 085418 (2006)(Link)

8). S. H. Yu, and X. H. Zheng, New region subdivision for Branch and bound algorithm, Mathematics in Economics 3, 311-314 (2006)(Link)

7). ZX Dai, XQ Shi, XH Zheng, and Z Zeng, Effect of gating on the transport properties of a Si-4 cluster, Phys. Rev. B 73, 045411 (2006)(Link)

6). ZX Dai, XH Zheng, XQ Shi, and Z Zeng, Effects of contact geometry on transport properties of a Si-4 cluster, Phys. Rev. B 72, 205408 (2005)(Link)

5). XQ Shi, XH Zheng, ZX Dai, Y Wang, and Z Zeng, Changes of coupling between the electrodes and the molecule under external bias bring negative differential resistance, JOURNAL OF PHYSICAL CHEMISTRY B 109, 3334-3339 (2005)(Link)

4). XH Zheng, W Zheng, YD Wei, Z Zeng, and J Wang, Thermoelectric transport properties in atomic scale conductors, J. Chem. Phys. 121, 8537-8541 (2004)(Link)

3). XH Zheng, Y Xu, Z Zeng, and E Baggio-Saltovitch, Magnetic properties of MgCNi3-xFex by the first-principles study, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 408, 154-156 (2004)(Link)

2). XH Zheng, LM Kuang, and ZY Zeng, Controlling of charge solitons in a one-dimensional tunnel junction array, Acta Physica Sinica 51, 377-381 (2002)(Link)

1). XH Zheng, ZY Zeng, and LM Kuang, Double-charge solitons in one-dimensional array of mesoscopic junctions, Acta Physica Sinica 50, 1984-1990 (2001)(Link)






108. Peng Jiang, Lili Kang, *Xiaohong Zheng, Zhi Zeng and *Stefano Sanvito, Computational Prediction of a Novel Two-dimensional Semiconductor SnO2 with Negative Poisson's Ratio and Tunable Magnetism by Doping, Phys. Rev. B 102, 195408 (2020), (Link)

107. Xixi Tao, Peng Jiang, Hua Hao, *Xiaohong Zheng, *Lei Zhang, and Zhi Zeng, Pure spin current generation via photogalvanic effect with spatial inversion symmetry, Phys. Rev. B (Rapid Communication) 102, 081402 (2020) (Link)

106. *Lingling Song, Liwei Yuan, Zhihong Yang, Xing Chen, Han Zhao, Shaopeng Jin, *Xiaohong Zheng, Generating pure spin current in zigzag graphene nanoribbons by a thermal gradient: the effect of edge doping with BN pairs, J. Phys. D: Appl. Phys. 53, 485304(2020)

105. Yanhong Zhou, Shaohui Yu, and *Xiaohong Zheng, Edge passivation control of graphene nanoribbons for robust pure spin current generation with photogalvanic effect, Carbon 170, 361-367 (2020) (Link)

104. Liwen Zhang,  Yaqing Yang,   Jun Chen,   *Xiaohong Zheng,   *Lei Zhang,  Liantuan Xiao and  Suotang Jia, Giant magnetoresistance and dual spin filtering effect in ferromagnetic 6,6,12/γ-graphyne zigzag nanoribbon lateral heterojunction, Phys. Chem. Chem. Phys. 22, 18548-18555 (2020)  (Link)

103. Hua Hao, Ting Jia, Xiaohong Zheng, Peng Liu, and Zhi Zeng, Bias induced spin state transition mediated by electron excitations, J. Chem. Phys. 152, 134301(2020) (Link

102. *Lingling Song, Hongyuan Cao, Xiyuan Chai, Xiru Chen, Zheng Ye, Yuanzhi Zhou, Xiangzhen Huang, Haoyu Zhu, and *Xiaohong Zheng, Highly spin polarized transport in γ-zigzag graphyne nanoribbon junctions, Physica E (2020) (Link)

101. Lili Kang, Peng Jiang, Hua Hao, Yanhong Zhou, *Xiaohong Zheng, *Lei Zhang, and Zhi Zeng, Giant tunneling electroresistance in two-dimensional ferroelectrictunnel junctions with out-of-plane ferroelectric polarization, Phys. Rev. B 101, 014105 (2020) (Link)

100. *Lingling Song, Shaopeng Jin, Ya Liu, Liwei Yuan, Zhihong Yang, Peng Jiang and *Xiaohong Zheng, Thermal gradient driven spin current in BN co-doped ferromagnetic zigzag graphene nanoribbons, Physica E 115, 113684 (2020) (Link)

99. Yang Lan, Xixi Tao, Xianghua Kong, Yihui He, Xiaohong Zheng, Mark Sutton, Mercouri G. Kanatzidis, Hong Guo, and David Cooke, Coherent charge-phonon correlations and exciton dynamics in orthorhombic CH3NH3PbI3 measured by ultrafast multi-THz spectroscopy, J. Chem. Phys. 151, 214201(2019) Link

98. Peng Jiang, Lili Kang, Xixi Tao, Ning Cao, Hua Hao, *Xiaohong Zheng, *Lei Zhang, Zhi Zeng, Robust generation of half-metallic transport and pure spin current with photogalvanic effect in zigzag silicene nanoribbons, J. Phys.: Condens. Matter 31, 495701 (2019) (Link).

97. Lili Kang, Peng Jiang, Ning Cao, Hua Hao, *Xiaohong Zheng, *Lei Zhang and Zhi Zeng, Realizing giant tunneling electroresistance in two-dimensional graphene/BiP ferroelectric tunnel junction, Nanoscale 11, 16837 - 16843 (2019) (Link).

96. Liwen, Zhang, Jun Chen, Xiaohong Zheng,  *Bin Wang, *Lei  Zhang, Liantuan Xiao, Suotang Jia, Gate-tunable large spin polarization in few-layer black phosphorus based spintronic device, Nanoscale 11, 11872-11878(2019) (Link)

95. Yanhong Zhou and Xiaohong Zheng, Generating pure spin current with spin-dependent Seebeck effect inferromagnetic zigzag graphene nanoribbons, J. Phys.: Condens. Matter 31, 315301 (2019) (Link)

94. Yanhong Zhou, Xiaohong Zheng, Ziqiang Cheng, Keqiu Chen, Current superposition law realized in molecule devices connected in parallel, J. Phys. Chem. C 123, 10462-10468 (2019). (Link

93. Xianlong Wang, Chunju Hou, Xiaohong Zheng, Zhi Zeng, Stability of pyridine-like and pyridinium-like nitrogen in graphene, J. Phys.: Condens. Matter 31, 265403 (2019). (Link)

92. Lingling Song, Shaopeng Jin, Peng Jiang, Hua Hao, *Xiaohong Zheng, and *Lei Zhang, Realizing robust half-metallic transport with chemically modified graphene nanoribbons, Carbon 141, 676-684(2019). (Link

91. Peng Jiang, Xixi Tao, Lili Kang, Hua Hao, Lingling Song, Jie Lan, *Xiaohong Zheng, *Lei Zhang, and Zhi Zeng, Spin current generation by thermal gradient in graphene/h-BN/graphene lateral heterojunctions, J. Phys. D: Appl. Phys.52, 015101(2019)(Link)

90. Jun Chen, Liwen Zhang, *Lei Zhang, *Xiaohong Zheng, Liantuan Xiao, Suotang Jia, Jian Wang, Photogalvanic effect induced fully spin polarized current and pure spin current in zigzag SiC nanoribbons, Phys. Chem. Chem. Phys.20, 26744-26751(2018) (Link). 

89. Xialiang Li, Haitao Lei, Jieyu Liu, Xueli Zhao, Shuping Ding, Zongyao Zhang, Xixi Tao, Wei Zhang, Weichao Wang, *Xiaohong Zheng, and *Rui Cao, Molecular Engineering of Carbon Nanotubes with Cobalt Corroles for Hydrogen and Oxygen Evolution in pH 0−14 Solutions, Angew. Chem. Int. Ed. 57, 15070– 15075(2018). (Link)

88. Xixi Tao, Peng Jiang, Lili Kang, Hua Hao, Lingling Song, Jie Lan, Xiaohong Zheng*, Lei Zhang*, Zhi Zeng, Realizing fully spin polarized transport in graphene nanoribbons with design of van der Waals vertical heterostructure leads, J. Phys. D: Appl. Phys. 51, 385301(2018) (Link)

87. Kaishuai Yang, Chuanguo Zhang, Xiaohong Zheng, *Xianlong Wang and *Zhi Zeng,The stability of graphene-based Möbius strip with vacancy and at high-temperature,Int. J. Mod. Phys. B 32, 1850350 (2018) (Link)

86. Rui Pang, Bei Deng, *Xing-Qiang Shi, and *Xiaohong Zheng, Giant magnetic anisotropy of heavy p-elements on high-symmetry substrates: a new paradigm for supported nanostructures, New J. Phys. 20,043056(2018)(Link)

85. Xiaoli Zhang, Miaomiao Han, Xiaohong Zheng, *Zhi Zeng The suppression of Cu-related charge localized defects in Cu2ZnSnS4 thin film solar cells, Solar Energy Materials and Solar Cells 180, 118-122(2018). (Link)

84. Liwen Zhang, Zhizhou Yu, *Lei Zhang, *Xiaohong Zheng, Liantuan Xiao, Suotang Jia, and Jian Wang, A novel electrically controllable volatile memory device based on few-layer black phosphorus, J. Mater. Chem. C 6, 2460-2466(2018) (Link).(封面论文

83. Xixi Tao, *Lei Zhang, *Xiaohong Zheng, Hua Hao, Xianlong Wang, Lingling Song, Zhi Zeng, and Hong Guo, h-BN/Graphene van der Waals vertical heterostructure: A fully spin-polarized photocurrent generator, Nanoscale 10, 174-183 (2018). (Link)

82. Hua Hao, XiaoHong Zheng, Ting Jia and Zhi Zeng*, Magnetic crossover realized by electrical methods,Journal of Physics: Conf. Series 827, 012003 (2017).(Link) 

81. Hua Hao, Ting Jia, Xiaohong Zheng, Lingling Song and *Zhi Zeng, Realizing bias-induced spin transition with high-spin MnII complexes at room temperature, J. Mater. Chem. C 5, 11598-11604 (2017)(Link)

80. Peng Jiang, Xixi Tao, Hua Hao, Lingling Song, *Xiaohong Zheng, *Lei Zhang, and Zhi Zeng, Tuning zigzag SiC nanoribbon as a thermal spin current generator, 2D Materials 4, 035001 (2017) (Link)

79. Peng Jiang, Xixi Tao, Hua Hao, Lingling Song, *Xiaohong Zheng, and Zhi Zeng, Thermal spin current in  zigzag silicene nanoribbons with sp2-sp3 edges, RSC Advances 7, 28124-28129(2017)

78.  Xiaobin Chen, Chenyi Zhou, Zhaohui Zhang,  Jingzhe Chen, Xiaohong Zheng, Lei Zhang, Chanming Hu, and Hong Guo, Enhancing spin transfer torque in magnetic tunnel junction by ac modulation, Phys. Rev. B 95,115417 (2017)

77. Hua Hao, Ting Jia, Xiaohong Zheng, and Zhi Zeng*, Bias induced spin transitions of spin crossover molecules: the role of charging effect, Phys. Chem. Chem. Phys. 19, 7652(2017)

76. Xiaohong Zheng, Xiaobin Chen, Lei Zhang, Liantuan Xiao, Suotang Jia, Zhi Zeng, and Hong  Guo, Perfect spin and valley polarized quantum transport in twisted SiC  nanoribbons, 2D Materials 4, 025013 (2017)

75.  *Nuo Liu, Lei Zhang, Xiaobin Chen, Xianghua Kong, *Xiaohong Zheng, and Hong Guo, Negative differential resistance in GeSi core-shell transport junctions: the role of local sp2 hybridization, Nanoscale 8, 16026-16033 (2016)
74.  Xixi Tao, Hua Hao, Xianlong Wang, *Xiaohong Zheng, and Zhi Zeng; Realizing stable fully spin polarized transport in SiC nanoribbons with dopant, Appl. Phys. Lett. 108, 233106(2016)
73.  W. J.  Min, H. Hao, X. L. Wang, *X. H. Zheng, Z. Zeng, Chemical  substitution assisted ion sensing with organic molecules: a case study of naphthalene, RSC Advances 6, 6191(2016)
72.  P. L. Gong, L. F. Huang, X. H. Zheng, Y. S. Zhang, and Z. Zeng*, Nonlocal and Local Electrochemical Effects of Doping Impurities on the Reactivity of Graphene, J. Phys. Chem. C 119, 10513-10519(2015)
71.  Hua Hao, XiaoHong Zheng, Ting Jia, and Zhi Zeng*, Room temperature memory device using single-molecule magnets, RSC Advances 5, 54667 (2015)
70.   L. L. Song, *X. H. Zheng, H. Hao, J. Lan, X. L. Wang, Z. Zeng, Tuning the electronic and magnetic properties in zigzag boron nitride nanoribbons with carbon dopants, Computational Materials Science 81, 551(2014).
69.  R. N. Wang, X. H. Zheng, J. Lan, X. Q. Shi, and Z. Zeng, Structural, magnetic and transport properties of carbon chains sandwiched between zigzag graphene nanoribbons, RSC Advances 4, 9172-9177(2014) .
68.  P. L. Gong, L. F. Huang, X. H. Zheng, T. F. Cao, L . L. Song, and Z. Zeng, The mechanisms of impurity–impurity and impurity–matrix interactions in B/N-doped graphene, Chemical Physics Letters 605, 56(2014)
67.  T. F. Cao, X. H. Zheng, L. F. Huang, P. L Gong and Z. Zeng, Hydrogen Coverage Dependent Stark Effect in Graphene/BN and Bilayer Graphene Diamond-Like Nanofilms, J. Phys. Chem. C 118 ,10472(2014).
66.  H. Ding, *X. H. Zheng, Fully spin-polarized transport induced by B doping in graphene nanoribbons, Physics Letters A 378, 1945(2014)
65.  X. H. Zheng, H. Hao, J. Lan, X. L. Wang, X. Q. Shi and Z. Zeng, First principles study on the electronic transport properties of C60 and B80 molecular bridges, J. Appl. Phys. 116, 073703 (2014)
64.  J. Zhang, C. S. Liu, X. H. Zheng, Z. Zeng and X. Ju, High-capacity hydrogen storage using Li-decorated Li2P sheet, Chem. Phys. Lett. 614, 129-135(2014).
63.  R. N. Wang, *X. H. Zheng, H. Hao and *Z. Zeng, First-Principles Analysis of Corrugations, Elastic Constants, and Electronic Properties in Strained Graphyne Nanoribbons, J. Phys. Chem. C 118, 23328 (2014).
62.  Q. Q. Wu, X. H. Zheng, X. Q. Shi, J. Lan, H. Hao, Z. Zeng, Electron transport enhanced by electrode surface reconstruction: A case study of C60-based molecular junctions, RSC Advances 4, 44718 (2014).
61.  L. L. Song, *X. H. Zheng, H. Hao, J. Lan, X. L. Wang and Z. Zeng, Tuning the electron transport properties of bonron-nitride nanoribbons with electron and hole doping, RSC Advances 4, 48212 (2014)
60.  J. Lan, *X. H. Zheng, H. Hao, X. L. Wang, X. Q. Shi and Z. Zeng, Electrical switching in a Fe-thiacrown molecular device, J. Appl. Phys. 115, 013702 (2014)

59.  T. F. Cao, L. F. Huang, X. H. Zheng, P. L. Gong, and Z. Zeng, Understanding the stability and dynamical process of hydrogen trimers on graphene, J. Appl. Phys. 113, 173707 (2013)
58.  X. L. Wang, X. H. Zheng, and Z. Zeng, Ferromagnetic Sandwich-like Wires Constructed with Transition Metals and Anthracene, Appl. Phys. Lett. 103, 032404 (2013)
57.  T. F. Cao, L. F. Huang, X. H. Zheng, W. H. Zhou, and Z. Zeng, Adsorption configurations and scanning voltage determined STM images of small hydrogen clusters on bilayer graphene, J. Chem. Phys. 139, 194708 (2013).
56.  X. H. Zheng, J. Lan, H. Hao, and Z. Zeng, Application of GPU Acceleration in First Principles Transport Calculations, E-Science Technology & Application 4, 90-96(2013)
55.  J. Zhang, X. H. Zheng, C.S. Liu, and Z. Zeng, Probing the Chemical Bonding and Electron Structure of the Benzoate model for Fe-MoF-5, MRS Proceedings 1548, mrss13-1548-n01-07(2013)
54.  L. F. Huang, G. R. Zhang, X. H. Zheng, P. L. Gong, T. F. Cao, Z. Zeng, Understanding and Tuning the Quantum-Confinement Effect and Edge Magnetism in Zigzag Graphene Nanoribbon, J. Phys.: Condens. Matter 25, 055304(2013)
53.  X. H. Zheng, X. L. Wang, L. F. Huang, H. Hao, J. Lan, and Z. Zeng, Stabilizing the ground state in zigzag-edged graphene nanoribbons by dihydrogenation, Phys. Rev. B 86, 081408 (Rapid Communication) (2012).
52.  H. Hao, X. H. Zheng, L. L. Song, R. N. Wang and Z. Zeng, Electrostatic spin crossover in a molecular junction of a single-molecule magnet Fe2, Phys. Rev. Lett. 108, 017202(2012).
51.  X. H. Zheng, J. Lan, X. L. Wang, L. F. Huang, H. Hao, and Z. Zeng, Orbital symmetry induced conductance switching in a graphene nanoribbon heterojunction with different edge hydrogenations, Appl. Phys. Lett. 101, 053101 (2012).
50.  J. Lan, *X. H. Zheng, L. L. Song, R. N. Wang and *Z. Zeng, B, C and N adatoms effects on the transport properties in zigzag graphene nanoribbons, Solid State Communications 152, 1635 (2012).
49.  X. H. Zheng, L. F. Huang, X. L. Wang, J. Lan and Z. Zeng, Bandgap engineering in armchair-edged graphene nanoribbons by edge dehydrogenation, Computational Materials Science 62, 93 (2012).
48.  Yan-hong Zhou, Ling-zhi Yuan, and *Xiao-hong Zheng, Ab Initio Study of the Transport Properties of A Light-Driven Switching Molecule Azobenzene Substituent, Computational Materials Science 61, 145 (2012)
47.  Zhikun Wu, Man Wang, Jiao Yang, Xiaohong Zheng, Weiping Cai, Guowen Meng, Huifeng Qian, Huimin Wang, and Rongchao Jin, Well-Defined Nanoclusters as Fluorescent Nanosensors: A Case Study on Au25(SG)18, Small 8, 2028 (2012).
46.  Lingju Guo, Xiaohong Zheng, Chunsheng Liu, Wanghuai Zhou, and Zhi Zeng, An ab initio study of cluster-assembled hydrogenated silicon nanotubes, Comput. Theor. Chem. 982, 17 (2012)
45.  H. Hao, X. H. Zheng, R. N. Wang, Z. Zeng and H. Q. Lin, Spin-flip effect on transport properties of Mn3 molecules, J. Appl. Phys. 111, 07B303 (2012)
44.  L. J. Guo, X. H. Zheng, Zhi Zeng, and C. Zhang, Spin orbital effect in lanthanides doped silicon cage clusters, Chemical Physics Letters 550, 134(2012).
43.  L. F. Huang, X. H. Zheng, G. R. Zhang, L. L. Li, and Z. Zeng, Understandings on the Bandgap, Magnetism, and Kinetics of Graphene Nanostripes in Graphane, J. Phys. Chem. C 115, 21088(2011)
42.  R. N. Wang, X. H. Zheng, L. L. Song and Z. Zeng, Ab initio study on the electronic transport properties of carbon nanotube intramolecular junctions, Phys. Status Solidi A 208, 2803(2011).
41.  L. J. Guo, X. H. Zheng, Z. Zeng, Transition metal encapsulated hydrogenated silicon nanotubes: Silicon-based half-metal, Physics Letters A 375, 4209(2011)
40.  L. L. Song, *X. H. Zheng, R. N. Wang, H. Hao and Z. Zeng, Electron transport in metallic carbon nanotubes with multiple B and N dopants, Physica E 44, 411(2011)
39.  L. F. Huang, M. Y. Ni, R. G. Zhang, W. H. Zhou, Y. G. Li, X. H. Zheng and Z. Zeng, Modulation of the thermodynamic, kinetic and magnetic properties of the hydrogen monomer on graphene by charge doping, J. Chem. Phys. 135, 064705 (2011)
38.  R. N. Wang, X. H. Zheng, L. L. Song, and Z. Zeng, First-Principles Study on Electron Transport of Carbon Dumbbells C60-Cn-C60, J. Chem. Phys. 135, 044703 (2011)
37.  H. Hao, X. H. Zheng, Z. X. Dai, and Z. Zeng, Gate-induced switching in single-molecule magnet MnIIICuII, J. Appl. Phys. 110, 023702(2011).
36.  L. F. Huang, M.Y. Ni, Y.G. Li, W.H. Zhou, X. H. Zheng, L. J. Guo, and Z. Zeng, The thermodynamic and kinetic properties of hydrogen dimers on graphene, Surface Science 605, 1486 (2011)
35.  Z. W. Ouyang, N. M. Xia, S. S. Sheng, J. Chen, Z. C. Xia, G. H. Rao, and X. H. Zheng, Structural distortion and orbital ordering in the triangular-lattice antiferromagnet NaVO2 from first principles, Phys. Rev. B 83, 094417 (2011)
34.  X. H. Zheng, X. L. Wang, Z. X. Dai, and Z. Zeng, Tuning the transport properties of a (C60)2 bridge with electron and hole doping, J. Chem. Phys. 134, 044708(2011)
33.  R.N. Wang, X.H. Zheng, Z.X. Dai, H. Hao, L.L. Song and Z. Zeng, Anchoring group effects in molecular devices: An ab initio study on the electronic transport of a carbon dimer, Physics Letters A 375, 657-660 (2011)
32.  L. F. Huang, M, Y. Ni, X. H. Zheng, W. H. Zhou, Y. G. Li, and Z. Zeng, Ab Initio Simulations of the Kinetic Properties of the Hydrogen Monomer on Graphene, J. Phys. Chem. C 114, 22636-22643 (2010)
31.  X. H. Zheng, W. Lu, T. A. Abtew, V. Meunier and J. Bernholc, Negative Differential Resistance in C60-Based Electronic Devices, ACS Nano 4, 7205-7210 (2010).
30.  X. H. Zheng, X. L. Wang, T. A. Abtew, and Z. Zeng, Building Half-Metallicity in Graphene Nanoribbons by Direct Control over Edge States Occupation, J. Phys. Chem. C 114, 4190 (2010).
29.  X. H. Zheng, L. L. Song, R. N. Wang, H. Hao, L. J. Guo, and Z. Zeng, Electronic structures and transverse electrical field effects in folded zigzag-edged graphene nanoribbons, Applied Physics Letters 97, 153129 (2010) .
28.  H. Hao, X. H. Zheng, Z. X. Dai and Z. Zeng, Spin-filtering transport and switching effect of MnCu single-molecule magnet, Appl. Phys. Lett. 96, 192112 (2010).
27.  L. L. Song, X. H. Zheng, R. N. Wang, and Z. Zeng, Dangling Bond States, Edge Magnetism, and Edge Reconstruction in Pristine and B/N-Terminated Zigzag Graphene Nanoribbons, J. Phys. Chem. C 114, 12145 (2010).
26.  X.L. Wang, X.H. Zheng, M.Y. Ni, L.J. Zou and Z.Zeng, Theoretical investigation of Möbius strips formed from graphen, Applied Physics Letters 97, 123103 (2010).
25.  L. L. Li, X. H. Zheng, and W. Xu, Magneto-optical absorption by InAs/GaSb-based type II and broken-gap quantum well, Physica E 43, 17 (2010).
24.  X. H. Zheng, G. R. Zhang, Z. Zeng, Victor M. Garcia-Suarez, and Colin J. Lambert, Effects of antidots on the transport properties of graphene nanoribbons, Phys. Rev. B 80, 075413 (2009)
23.  X. H. Zheng, R. N. Wang, L. L. Song, Z. X. Dai, X. L. Wang, and Z. Zeng, Impurity induced spin filtering in graphene nanoribbons, Appl. Phys. Lett. 95, 123109 (2009)
22.  X. H. Zheng, Z. X. Dai and Z. Zeng, The size effects of electrodes in molecular devices: an ab initio study on the transport properties of C60, J. Phys.: Condens. Matter 21, 145502 (2009)
21.  X. H. Zheng, I. Rungger, Z. Zeng and S. Sanvito, Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons, Phys. Rev. B 80, 235426 (2009)
20.  X. H. Zheng, Z. X. Dai, X. L .Wang and Z. Zeng, Effects of B and N doping on spin polarized transport in graphene nanoribbons, ACTA PHYSICA SINICA 58, S259 (2009)
19.  Yanhong Zhou, Xiaohong Zheng, Ying Xu and Zhaoyang Zeng, First-principles study on the differences between the equilibrium conductance of carbon and silicon atomic wires, J. Phys.: Condens. Matter 20, 045225(2008)
18.  X. L. Wang, Z. Zeng, X. H. Zheng, Haiqing Lin, First-principles investigations of Co- and Fe- doped SnO2, J. Appl. Phys. 101, 09H104(2007)
17.  Guohua Zhong, Jianglong Wang, Zhi Zeng, Xiaohong Zheng, Haiqing Lin, Induced effects by the substitution of Mg in MgCNi3, J. Appl. Phys. 101, 09G520(2007)
16.  X. Q. Shi, Z. X. Dai, G. H. Zhong, X.H. Zheng, and Z. Zeng, Spin-polarized transport in carbon nanowires inside semiconducting carbon nanotubes, J. Phys. Chem. C 111, 10130 (2007)
15.  Z. X. Dai, X. Q. Shi, X. H. Zheng, X. L. Wang, and Z. Zeng, Ab initio investigations of the transport properties of a Ge7 cluster, Phys.Rev. B 75, 155402(2007)
14.  Y. H. Zhou, Y. Xu and X. H. Zheng, First principles study on effects of H2O molecule on the transport properties of a carbon wire, ACTA PHYSICA SINICA 56, 1093(2007)
13.  Yan-hong Zhou, Xiao-hong Zheng, Ying Xu,and Zhao-yang Zeng, Current rectification by asymmetric molecules: An ab initio study, J. Chem. Phys. 125, 244701(2006)
12.  Xiaohong Zheng, Xingqiang Shi, Zhenxiang Dai and Zhi Zeng, Transport properties of the Au32 cluster with fullerene symmetry, Phys. Rev. B 74, 085418 (2006)
11.  X. Q. Shi, Z. X. Dai, X. H. Zheng, and Z. Zeng, Ab-initio Electron Transport Study of Carbon and Boron-Nitrogen Nanowires, J. Phys. Chem. B 110, 16902-16907 (2006)
10.  Yan-hong Zhou, Xiao-hong Zheng, Ying Xu, Zhao-yang Zeng and Zhi Zeng, Effects of Relative Orientation of Molecules on Electron Transport in Molecular Devices, Chin. Phys. Lett. 23, 2609 (2006)
 9.  Z. X. Dai, X. Q. Shi, X. H. Zheng, Z. Zeng, Effect of gating on the transport properties of a Si4 cluster, Phys. Rev. B 73, 045411(2006)
 8.  X. H. Zheng, Z. X. Dai, X. Q. Shi and Z. Zeng, The role of the electrodes in a molecular conductor: An eigenchannel analysis, Journal of Physics: Conference Series 29, 91 (2006)
 7.  S. H. Yu and X. H. Zheng, New region subdivision for Branch and bound algorithm, Mathematics in Economics 23(3) (2006)
 6.  Z. X. Dai, X. H. Zheng, X. Q. Shi and Z. Zeng, Effects of the Contact Geometry on Transport Properties of Si4 Cluster, Phys. Rev. B 72, 205408 (2005)
 5.  Xingqiang Shi, Xiaohong Zheng, Zhenxiang Dai, Yang Wang, and Zhi Zeng, Changes of coupling between the electrodes and the molecule under external bias bring Negative Differential Resistance, J. Phys. Chem. B 109, 3334 (2005)
 4.  Xiaohong Zheng, Wei Zheng, Yadong Wei, Zhi Zeng, and Jian Wang, Thermoelectric transport properties in atomic scale conductors, J. Chem. Phys. 121, 8537(2004)
 3.  Xiaohong Zheng, Ying Xu, Zhi Zeng and Elisa Baggio-Saitovitch, Magnetic properties of MgCNi3-xFex by first principles study, Physica C 408-410, 154 (2004)
 2.  Xiaohong Zheng, Leman Kuang, and Zhaoyang Zeng, Controlling of charge solitons in a one-dimensional tunnel junction array, ACTA PHYSICA SINICA 51, 377(2002)
 1.  Xiaohong Zheng, Zhaoyang Zeng, and Leman Kuang, Double charge solitons in a one-dimensional mesoscopic tunnel junction array, ACTA PHYSICA SINICA 50, 1984(2001)

  

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