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Fe/Co doped molybdenum diselenide: a promising two-dimensional intermediate-band photovoltaic material


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Published papers (from 1998 to now)
153、J. J. Zhang, H. Y. He, B. C. Pan,

"Fe/Co doped molybdenum diselenide: a promising two-dimensional intermediate-band photovoltaic material",



Nanotechnology 26, 195401 (2015).
152、D. Y. Yong, H. Y. He, L. X. Su, Y. Zhu, Z. K. Tang, X. C. Zeng, B.C. Pan,

"Understanding the Origin of Phase Segregation of Nano-Crystalline in BexZn1-xO Random Alloy: A Novel Phase of Be1/3Zn2/3O",



Nanoscale 7, 9852-9858(2015).
151、W. Y. Ding, H. Y. He, B. C. Pan,

"Development of a tight binding model for Cu and its application to a Cu heat sink under irradiation",



Journal of Materials Science, 50 (17), 5684- 5693 (2015).
150、H. Wang, J. J. Zhang, X.D. Hang, X. D. Zhang, J. F. Xie, B. C. Pan, Y. Xie,

"Half-Metallicity in Single-Layered Manganese Dioxide Nanosheets by Defect Engineering",



Angewandete Chemie-International Edition 54 (4), 1195-1199 (2015).
149、H. Wang, X. D. Zhang, J. F. Xie, J. J. Zhang, P. A. Ma, B. C. Pan, Y. Xie,

"Structural distortion in graphitic-C3N4 realizing an efficient photoreactivity",



Nanoscale 7(12), 5152-5156 (2015).
148、J. Jiang, C. D. Wang, J. J. Zhang, W. L. Wang, X. L. Zhou, B. C. Pan, K. B. Tang, J. Zuo, Q. Yang,

"Synthesis of FeP2/C nanohybrids and their performance for hydrogen evolution reaction",



Journal of Materials Chemistry A 3(2), 499-503 (2015).
147、Y. G. Zhang, Y. W. You, D. D. Li, Y. C. Xu, C. S. Liu, B. C. Pan, Z. G. Wang,

"Effect of irradiation defects on the corrosion behaviors of steels exposed to lead bismuth eutectic in ADS: a first-principles study",



Physical chemistry chemical physics 17 (18), 12292-12300 (2015).
146、F. C. Lei, L. Zhang, Y. F. Sun, L. Liang, K. T. Liu, J. Q. Xu, Q. Zhang, B. C. Pan, Y. Luo, Y. Xie,

"Atomic-Layer-Confined Doping for Atomic-Level Insights into Visible-Light Water Splitting",



Angewandete Chemie-International Edition, 54 (32), 9226-9270 (2015).
145、J. Bao, X. D.Zhang, B. Fan, J. J. Zhang, M. Zhou, W. L. Yang, X. Hu, H. Wang, B.C. Pan, Y. Xie,

"Ultrathin Spinel-Structured Nanosheets Rich in Oxygen Defficiencies for Enhanced Electrocatalytic Water Oxidation",



Angewandete Chemie-International Edition, 54(25), 7399-7404 (2015).
144、D. D. Li, H. Y. He, C. S. Liu, B. C. Pan,

"Dynamic process of H-controlled oxygen concentration in LBE: a first-principles study",



J. Nuclear Materials (accepted)
143、Mingming Chen, D. Y. Yong, Yuan Liu, Anqi Chen, Zhen Shen, Y. Zhu, B. C. Pan, Z. K. Tang,

"Stabilization of BeZnO alloy by Sincorporation: a density functional theory investigation",



Appl. Phys. Lett. (in press)
142、D. Y. Yong, H. Y. He, Z. K. Tang, Su-Huai Wei and B. C. Pan

"H-stabilized shallow acceptors in N-doped ZnO2",



Phys. Rev. B (in press)
141、L. Yang, H. Y. He, J. Hu, B. C. Pan,

"Strain-induced phase transition of a C-58 solid",



Physical Chemistry Chemical Physics 16(45), 25176-25181 (2014).
140、J. J. Zhang, H. Y. he, Y. Xie, B. C. Pan,

"Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase",



Journal of Chemical Physics 141(19), 194707 (2014).
139、S. Gao, Y. F. Sun, F. C. Lei, L. Liang, J. W. Liu, W. T. Bi, B. C. Pan, Y. Xie,

"Ultrahigh energy density realized by a single-layer beta-Co(OH)(2) all-solid-state asymmetric supercapacitor",



Angewandete Chemie-International Edition 53(47), 12789 (2014).
138、Y. W. You, D. D. Li, X. S. Kong, X. B. Wu, C. S. Liu, Q. F. Fang, B. C. Pan, J. L. Chen, G. N. Luo,

"Clustering of H and He, and their effects on vacancy evolution in tungsten in a fusion environment",



Nuclear Fusion 54(10), 103007 (2014).
137、D. Y. Yong, H. Y. He, L. X. Su, Y. Zhu, Z. K. Tang, B. C. Pan,

"The wurtzite-rocksalt phase transition for a BexMgyZn1-x-y alloy: Be content vs Mg content",



Journal of alloys and compounds 608, 197-201 (2014).
136、S. Gao, Y. F. Sun, F. C. Lei, J. W. Liu, L. Liang, T. W. Li, B. C. Pan, J. F. Zhou, Y. Xie,

"Freestanding atomically-thin cuprous oxide sheets for improved visible-light photoelectrochemical water splitting",



Nano Energy 8, 205-213 (2014).
135、L. X. Su, Y. Zhu, D. Y. Yong, M. M. Chen, X. Ji, Y. Q. Su, X. C. Gui, B. C. Pan, R. Xiang, Z. K. Tang,

"Wide range bandgap modulation based on ZnO-based alloys and fabrication of solar bilind UV detectors with rejection ratio",



ACS Applied Materials & Interfaces 6(16), 14152-14158 (2014).
134、J. J. Zhang, G. Y. Gou, B. C. Pan,

"Study of phase stability and hydride diffusion mechanism of BaTiO3 oxyhydride from first-principles",



Journal of Physical Chemistry C 118(31), 17254-17259 (2014)
133、Xie Junfeng, Shuang Li, Xiaodong Zhang, Jiajia Zhang, Ruoxing Wang, Hao Zhang, B. C. Pan, Y. Xie,

"Atomically-thin molybdenum nitride nanosheets with exposed active surface sites for efficient hydrogen evolution",



Chemical Science 5(12), 4615-4620 (2014).
132、S. Agbo, P. Sutta, P. Calta, R. Biswas and B. Pan,

"Crystallized silicon nanostructures - experimental characterization and atomistic simulations",



Canadian Journal of Physics 92(7-8),783-788 (2014)
131、C. Song, D.-D. Li, Y.-C. Xu, B.-C. Pan, C.-S. Liu and Z.-G. Wang

"Corrosion related properties of iron (100) surface in liquid lead and bismuth environments: A first-principles study",



Chinese Physics B 23, 5(2014)
130、X. Li, W. Liu, Y. Xu, C. S. Liu, Q. F. Fang, B. C. Pan, J.-L. Chen, G. N. Luo and Z. Wang

"Principal physical parameters characterizing the interactions between irradiation-induced point defects and several tilt symmetric grain

boundaries in Fe, Mo and W",

Journal of Nuclear Materials 444(1-3), 229-236 (2014)
129、D. D. Li, C. Song, H. Y. He, C. S. Liu and B. C. Pan

"An atomistic insight into the corrosion of the oxide film in liquid lead-bismuth eutectic"



Physical chemistry chemical physics 16(16), 7417-22 (2014)
128、H. Li, Z. Chen, C. K. Tsang, Z. Li, X. Ran, C. Lee, B. Nie, L. Zheng, T. Hung, J. Lu, B. Pan and Y. Y. Li,

"Electrochemical doping of anatase TiO2 in organic electrolytes for high-performance supercapacitors and photocatalysts",



Journal of Materials Chemistry A 2(1), 229-236 (2014)
127、F. Lei, Y. Sun, K. Liu, S. Gao, L. Liang, B. Pan and Y. Xie

"Oxygen Vacancies Confined in Ultrathin Indium Oxide Porous Sheets for Promoted Visible-Light Water Splitting",



Journal of the American Chemical Society 136(19), 6826-6829 (2014)

126、X. L. Lei, G. Liu, M. S. Wu, B. Xu, C. Y. Ouyang and B. C. Pan

"Hydrogen storage on calcium-decorated BC7 sheet: A first-principles study",

International Journal of Hydrogen Energy 39(5), 2142-2148 (2014)
125、H. He and B. Pan

"The hydrogenation-dependent thermal expansion properties of hydrogenated grapheme",



European Physical Journal B 87,2 (2014)
124、Y. Xu, C. Song, Y. Zhang, C. S. Liu, B. C. Pan and Z. Wang

"An energetic evaluation of dissolution corrosion capabilities of liquid metals on iron surface",



Physical Chemistry Chemical Physics 16(31), 16837-16845 (2014)
123、W. Y. Ding, H. Y. He and B. C. Pan

"Interaction of H with stacking fault in W(111) film: A possible formation mechanism of H bubbles",



Rsc Advances 4(14), 7030-7034 (2014)
122、W.Y. Ding, H.Y. He, C.S. Liu, R. Ding, J.L. Chen and B.C. Pan

"Strain-dependent diffusion behavior of H within tungsten",



Physica B-Condensed Matter 443, 76-79(2014)
121、B. Y. Qu, H. Y. He and B. C. Pan

"Interplay of the doped Ge atoms and the N vacancies with the negative thermal expansion of M-3(Cu1-x Ge (x) )N1-y",



Applied Physics a-Materials Science & Processing 114(3), 785-791 (2014)
120、L. Bai, Y. Xue, J. Zhang, B. Pan and C. Wu,

"Synthetic Potassium Vanadium Oxide K2V6O16 center dot 1.5H2O Superlong Nanobelts: A 1D Room-Temperature Ferromagnetic Semiconductor",



European Journal of Inorganic Chemistry 20, 3497-3505(2013)
119、M. Chen, Y. Zhu, L. Su, Q. Zhang, A. Chen, X. Ji, R. Xiang, X. Gui, T. Wu, B. Pan and Z. Tang

"Formation behavior of BexZn1-xO alloys grown by plasma-assisted molecular beam epitaxy",



Applied Physics Letters 102, 20 (2013).
118、S. Chi, L. Dongdong, X. Yichun, B. C. Pan, C. S. Liu and W. Zhiguang

"Ab initio molecular dynamics study of temperature dependent structure properties of liquid lead-bismuth eutectic alloy",



Physica B: Condensed Matter 429, 6-11 (2013)
117、L. Dongdong, S. Chi, H. Y. He, C. S. Liu, B. C. Pan and Y. C. Wu

"The behavior of oxygen in liquid lead-bismuth eutectic",



Journal of Nuclear Materials 437(1-3), 62-5(2013)
116、X.-L. Lei, G. Liu, M.-S. Wu, B. Xu, C.-Y. Ouyang and B.-C. Pan

"The Origin of BC7 Sheet Metallicity and the Tuning of its Electronic Properties by Hydrogenation",



Chinese Physics Letters 30, 6 (2013)
115、X.-S. Kong, Y.-W. You, Q. F. Fang, C. S. Liu, J.-L. Chen, G. N. Luo, B. C. Pan and Z. Wang

"The role of impurity oxygen in hydrogen bubble nucleation in tungsten",



Journal of Nuclear Materials 433(1-3),357-363 (2013)
114、D.D. Li, C. Song, H. Y. He, C. S. Liu, B. C. Pan and Y. C. Wu

"The behavior of oxygen in liquid lead-bismuth eutectic",



Journal of Nuclear Materials 437(1-3),62-65 (2013)
113、P. F. Li and B. C. Pan

"Transferable tight-binding potential for germanium",



Journal of Physics-Condensed Matter 24, 30 (2013)
112、P.-F. Li, Y.-G. Zhang, X.-L. Lei and B.-C. Pan

"Stable structures of Ge-65, Ge-70, Ge-75 and their electronic properties",



Acta Physica Sinica 62, 14 (2013)
111、P. Li, R. Zhou, B. Pan and X. C. Zeng

"Efficient electron and hole doping in compositionally abrupt Si/Ge nanowires",



Nanoscale 5(9), 3880-3888(2013)
110、X. Li, W. Liu, Y. Xu, C. S. Liu, Q. F. Fang, B. C. Pan, J.-L. Chen, G. N. Luo and Z. Wang

"An energetic and kinetic perspective of the grain-boundary role in healing radiation damage in tungsten",



Nuclear Fusion 53, 12 (2013).
109、X. Li, W. Liu, Y. Xu, C. S. Liu, Q. F. Fang, B. C. Pan and Z. Wang

"Energetic and kinetic behaviors of small vacancy clusters near a symmetric Sigma 5(310)/ 001 tilt grain boundary in bcc Fe",



Journal of Nuclear Materials 440(1-3), 250-256 (2013)
108、L. Liang, J. Zhang, Y. Zhou, J. Xie, X. Zhang, M. Guan, B. Pan and Y. Xie

"High-performance flexible electrochromic device based on facile semiconductor-to-metal transition realized by WO3 center

dot 2H(2)O ultrathin nanosheets",

Scientific Reports 3 (2013)
107、L. Su, Y. Zhu, Q. Zhang, M. Chen, X. Ji, T. Wu, X. Gui, B. Pan, R. Xiang and Z. Tang

"Solar-blind wurtzite MgZnO alloy films stabilized by Be doping",



Journal of Physics D-Applied Physics 46, 24 (2013)
106、L. Su, Y. Zhu, Q. Zhang, M. Chen, T. Wu, X. Gui, B. Pan, R. Xiang and Z. Tang

"Structure and optical properties of ternary alloy BeZnO and quaternary alloy BeMgZnO films growth by molecular beam epitaxy",



Applied Surface Science 274, 341-344 (2013).
105、Y. Sun, F. Lei, S. Gao, B. Pan, J. Zhou and Y. Xie

"Atomically Thin Tin Dioxide Sheets for Efficient Catalytic Oxidation of Carbon Monoxide",



Angewandte Chemie-International Edition 52(40), 10569-10572(2013).
104、K. Xiang-Shan, Y. Yu-Wei, Q. F. Fang, C. S. Liu, C. Jun-Ling, G. N. Luo, B. C. Pan and W. Zhiguang

"The role of impurity oxygen in hydrogen bubble nucleation in tungsten",



Journal of Nuclear Materials 433(1-3), 357-63(2013)
103、L. Xiangyan, L. Wei, X. Yichun, C. S. Liu, Q. F. Fang, B. C. Pan and W. Zhiguang

"Energetic and kinetic behaviors of small vacancy clusters near a symmetric Sigma5(3 1 0)/ 0 0 1 tilt grain boundary in bcc Fe",



Journal of Nuclear Materials 440(1-3), 250-6 (2013)
102、J. Xie, J. Zhang, S. Li, F. Grote, X. Zhang, H. Zhang, R. Wang, Y. Lei, B. Pan and Y. Xie

"Controllable Disorder Engineering in Oxygen-Incorporated MoS2 Ultrathin Nanosheets for Efficient Hydrogen Evolution",



Journal of the American Chemical Society 135(47), 17881-17888 (2013)
101、Y.-W. You, X.-S. Kong, X.-B. Wu, Y.-C. Xu, Q. F. Fang, J. L. Chen, G. N. Luo, C. S. Liu, B. C. Pan and Z. Wang

"Dissolving, trapping and detrapping mechanisms of hydrogen in bcc and fcc transition metals",



Aip Advances 3, 1 (2013)
100、J. Zhang, H. He, Y. Xie and B. Pan

"Giant reduction of the phase transition temperature for beryllium doped VO2",



Physical Chemistry Chemical Physics 15(13),4687-4690(2013)
99、X. Zhang, X. Xie, H. Wang, J. Zhang, B. Pan and Y. Xie 2013

"Enhanced Photoresponsive Ultrathin Graphitic-Phase C3N4 Nanosheets for Bioimaging",



Journal of the American Chemical Society 135(1),18-21 (2013)
98. X. Zhang, J. Xu, H. Wang, J. Zhang, H. Yan, B. Pan, J. Zhou and Y. Xie

"Ultrathin Nanosheets of MAX Phases with Enhanced Thermal and Mechanical Properties in Polymeric Compositions: Ti3Si0.75Al0.25C2",



Angewandte Chemie-International Edition 52(16), 4361-4365 (2013)
97. Y. G. Zhang, H. Y. He and B. C. Pan

"Tailoring the band gap of ZnO/MgZnO coaxial nanowires by the size and the component of Mg",



Physical Chemistry Chemical Physics 15(8), 2932-2936 (2013)
96、C. Xiao, J. J. Zhang, J. Xu, W. Tong, B. X. Cao, K. Li, B. C. Pan, H. B. Su, Y. Xie,

"Quantum Tunneling of Magnetization in Ultrasmall Half-Metallic V3O4 Quantum Dots: Displaying Quantum Superparamagnetic State",



Scientific Reports 2, 755 (2012).
95、Y. G. Zhang, H. Y. He, B. C. Pan,

"Structural Features and Electronic Properties of MgO Nanosheets and Nanobelts",



J. Phys. Chem. C 116, 231030-23135 (2012).
94、B. Y. Qu, H. Y. He, B. C. Pan,

"Origin of the giant negative thermal expansion in Mn3(Cu0.5Ge0.5)N",



Advances in Condensed Matter Physics Volume 2012, Article ID 913168, 7 pages.
93、何海燕,胡军,潘必才,

"ZnO中若干p型杂质与氢相互作用行为的理论研究",



中国科学G 42(11), 1124-1134 (2012). (综述文章).
92、Xiaodong Zhang, Jiajia Zhang, Jinyang Zhao, Bicai Pan, Mingguang Kong, Jing Chen,Yi Xie,

"Half-metallic ferromagnetism in synthetic Co9Se8 nanosheets with atomic thickness",



Journal of the American Chemical Society 134, 11908- 11911 (2012).
91、Y. F. Sun, B. Y. Qu, Q. Liu, S. Gao, Z. X. Yan, W. S. Yan, B. C. Pan, S. Q. Wei, Y. Xie,

"Highly efficient visible-light-driven photocatalytic activities in synthetic ordered monoclinic BiVO4 quantum tubes-graphene

nanocomposites",

Nanoscale 4 (12), 3761-3767 ( 2012).
90、P. F. Li, B. C. Pan,

"Transferable tight-binding potential for germanium",



J. Phys: Condensed Matter 24, 305802 (2012).
89、Ran Long, Bingyan Qu, Renchang Tan, Yongfu Sun, Xiaogang Tan, Wu Ying, Bicai Pan, Yujie Xiong and Yi Xie,

"Identifying structural distortion in doped VO2 with IR spectroscopy",



Phys. Chem. Chem. Phys., 14, 7225 (2012).
88、 L. Liu, F. Gao, T. Yao, Y. Xu,? M. Zhou, B. Y. Qu, B. C. Pan, C. Z. Wu, S. Q. Wei, Y. Xie,

"New-phase VO2 micro/nanostructures: investigation of phase transformation and magnetic property",



New Journal of Chemistry 36(3), 619 (2012).
87、司杭, 何海燕, 潘必才,

"表面效应对Li掺杂的ZnO薄膜材料p型电导的影响",



物理学报 61 (15), 157301 (2012).
86、X. L. Lei and B. C. Pan,

"The geometries and proton transfer of hydrated divalent lead ion clusters [Pb(H2O)n]2+ (n=1-17)",



Journal of Theoretical and Computational Chemistry 11 (5), 1149-1164 (2012).
85、X. L. Lei, B. C. Pan,

"The structural features of the hydrated ferrous ion clusters: [Fe(H2O)n]2+ (n=1-19)",



J. Cluster Science 23(2), 311-324 (2012).
84、Y. G. Zhang, H. Y. He, B. C. Pan,

"An empirical law for the band gaps of MgZnO nanowires",



J. Appl. Phys. 110, 124315 (2011).
83、B. Y. Qu, H. Y. He, B. C. Pan,

"The dynamical process of the phase transition from VO2(M) to VO2(R)",



J. Appl. Phys. 110, 113517 (2011).
82、B. Y. Qu, H. Y. He, B. C. Pan,

"The elastic properties of Mn3(Cu1-xGex)N compounds",



AIP advances 1, 042125 (2011).
81、B. Y. Qu, L. Liu, Y. Xie, B. C. Pan,

"Theoretical study of the new compound VO2(D)",



Physics Letters A 375, 3474 (2011).
80、Yongfu Sun, Bingyan Qu, Shishi Jiang, Changzheng Wu, Bicai Pan and Yi Xie,

"Highly depressed temperature-induced metal-insulator transition in synthetic monodisperse 10-nm V2O3 pseudocubes enclosed by {012}

facets",

Nanoscale 3, 2609 (2011).
79、H. Si, L. J. Peng, J. R. Morris, and B. C. Pan,

"Theoretical Prediction of Hydrogen Storage on ZnO Sheet",



J. Phys. Chem. C 115, 9053 (2011).
78、Y. G. Zhang, H. Y. He, and B. C. Pan,

"Structural phase transition and the related electronic and optical properties of MgZnO nanowires",



EPJ B 80, 395 (2011).
77、R. L. Zhou, Lei Wang, Baohua Zhang, and B. C. Pan,

"Size- and Surface-dependant Electronic Structures of Crystalline SiC Nanotubes",



J. Appl. Phys. 109, 084318 (2011).
76、B. Y. Qu, B. C. Pan,

"Nature of the Negative Thermal Expansion in Antiperovskite Compound Mn3ZnN",



J. Appl. Phys. 108, 113920 (2010).
75、H. Y. He, Y. Zhang, B. C. Pan,

"Tuning electronic structure of graphene via tailoring structure: theoretical study",



J. Appl. Phys. 107(11), 114322 (2010).
74、X. L. Lei, B. C. Pan,

"Structures, stability, vibration entropy and IR spectra of hydrated calcium ion clusters [Ca(H2O)n]2+ (n=1-20,27): a systematic

investigation by density functional theory",

J. Phys. Chem. A 114(28), 7595-7603(2010).
73、H. Si, B. C. Pan,

"Strain-induced semiconducting-metallic transition for ZnO zigzag nanoribbons",



J. Appl. Phys. 107, 094313 (2010).
72、B. Xu, B. C. Pan,

"The effect of hydrogen and oxygen atoms on the adsorbed gallium inside defective carbon nanotubes",



The European Physical Journal B 73(4), 413 (2010).
71、R. L. Zhou, L. Wang, B. C. Pan,

"Elastic and melting properties of crystalline SiC nanotube",



J. Phys. Chem. C 114, 8199 (2010).
70、G. Y. Gou, B. C. Pan, L. Shi,

"Noncovalent functionalization of BN nanotubes with perylene derivative molecules: ab initio study",



ACS nano 4(3), 1313-1320 (2010).
69、H. Y. He, B. C. Pan,

“Electronic Structures and Raman Features of a Carbon Nanobud”,



J. Phys. Chem. C 113, 20822 (2009).
68、L. J. Sun, J. Hu, H. Y. He, X. P. Wu, X. Q. Xu, B. X. Lin, Z. X. Fu, B. C. Pan,

"Effects of S incorporation on Ag substitutional acceptors in ZnO:(Ag,S) thin films",



Solid State Communications 149, 1663 (2009).
67、R. L. Zhou, L. Y. Zhao, B. C. Pan,

"'Compressing-liquid'-- An efficient global search strategy for clusters",



J. Chem. Phys.131, 034108 (2009).
66、H. Y. He, J. Hu, B. C. Pan,

"Hydrogen in Ag-doped ZnO: theoretical calculations",



J. Chem. Phys. 130, 204516 (2009).
65、B. Xu, B. C. Pan,

"Effects of nitrogen vacancies on transition-metal-doped GaN: An ab initio study",



J. Appl. Phys. 105, 103710 (2009).
64、J. Hu, H. Y. He, B. C. Pan,

"Theoretical study of H diffusion behavior and the vibrational properties of Li-H complexes in ZnO",



J. Phys. Chem. C 113, 11381 (2009).
63、J. Hu, B. C. Pan,

"The optical and vibrational properties of dominant defects in undoped ZnO: A first-principles study",



J. Appl. Phys. 105, 083710 (2009).
62、H. Y. He, B. C. Pan,

"Studies on structural defects in carbon nanotubes",



Front. Phys. China, 4, 297 (2009).
61、G. Y. Gou, B. C. Pan, L. Shi,

"The nature of radiative transitions in O-doped boron nitride nanotubes",



J. Am. Chem. Soc.131, 4839(2009).
60、K. Li, H. Y. He, B. Xu, B. C. Pan,

"The stabilities of gallium nanowires with different phases encapsulated in a carbon nanotue",



J. Appl. Phys. 105, 054308 (2009).
59、J. Hu and B. C. Pan,

"Surface effect on the size- and orientation-dependent elastic properties of single-crystal ZnO nanostructures",



J. Appl. Phys. 105, 034302 (2009).
58、B. Xu and B. C. Pan,

"Study of Gallium fragments encapsulated in single-walled carbon nanotubes",



J. Phys. Chem. C 113, 567 (2009).
57、G. Y. Gou, B. C. Pan, and L. Shi,

"Theoretical study of the size-dependent stabilities of intrinsic defects in a polar BN nanotubes with finite length",



J. Phys. Chem. C 112, 19142 (2008).
56、J. Hu and B. C. Pan,

"Formation and dissociation of a Cu-H complex in ZnO",



J. Phys. Chem. C 112, 19142 (2008). .
55、H. Y. He and B. C. Pan,

"Electronic structures and vibrational properties of a carbon nanotube with adsorption of small hydrocarbon radicals",



J. Phys. Chem. C 112, 18876 (2008).
54、Wenhan Du, Bing Wang, Lei Xu, Zhenpeng Hu, Xuefeng Cui, B. C. Pan, Jinlong Yang, J. G. Hou,

"Identifying atomic geometry and electronic structure of (2x 3)-Sr/Si(100) surface and its initial oxidation",



J. Chem. Phys. 129, 164707 (2008).
53、J. Hu and B. C. Pan,

"Electronic structures of defects in ZnO: hybrid density functional studies",



J. Chem. Phys. 129, 154706 (2008).
52、G. Y. Gou, B. C. Pan, and L. Shi,

"Interaction of Iron atoms with pristine and defective (8,0) boron nitride nanotubes",



J. Phys. Chem. C 112, 13571 (2008).
51、徐 波, 潘必才,

"碳纳米管中α-Ga和β-Ga纳米线相对稳定性的理论研究",



物理学报 57, 6526 (2008).
50、R. L. Zhou and B. C. Pan,

"Low-lying isomers of Si-n(+) and Si-n (-) (n=31 – 50) clusters",



J. Chem. Phys. 128, 234302 (2008) .
49、J. Hu, X. W. Liu, and B. C. Pan,

"A study of the size-dependent elastic properties of ZnO nanowires and nanotubes",



Nanotechnology 19, 285710 (2008) .
48、X. W. Liu, J. Hu, B. C. Pan,

"The composition-dependent mechanical properties of Si/Ge core-shell nanowires",



Physica E 40, 3042 (2008).
47、J. Hu, H. Y. He, B. C. Pan,

"Hydrogen diffusion behavior in N doped ZnO: First-Princiles Study",



J. Appl. Phys. 103, 113706 (2008) .
46、R. L. Zhou, B. C. Pan,

"Improved endohedral fullerenelike structures of silicon clusters Si31-Si39 by density functional calculations",



Eur. Phys. J. D 47, 367 (2008) .
45、B. C. Pan, H. Y. He,

"Molecular dynamics simulations of the metallic behavior of the Si (100) surface at high temperatures",



Phys. Rev. B 77, 113301 (2008) .
44、H. Y. He, B. C. Pan,

"Characteristic vibrational modes of a single vacancy in a zigzag carbon nanotube",



Phys. Rev. B 77, 073410 (2008) .
43、H. Y. He, B. C. Pan,

"Diffusion of small hydrocarbon radicals on the outer wall of a (9,0) carbon nanotube",



Physica E 40, 5420 (2008).
42、B. Xu, B. C. Pan,

"Interaction between gallium atoms and the inner wall of single-walled carbon nanotubes",



Nanotechnology 19, 075706 (2008) .
41、K. Li, B. C. Pan,

"Diffusion of an extra Ga in GaAs (001)(2x4) rich-As surface",



Chinese Journal of Chemical Physics 21, 69 (2008).
40、G. Y. Gou, B. C. Pan, and L. Shi,

"Theoretical study of sized-dependent properties of BN nanotubes with intrinsic defects",



Phys. Rev. B 76, 155414 (2007) .
39、R. L. Zhou, B. C. Pan,

"Structural features of silicon clusters Sin (n=40-57, 60)",



Phys. Lett. A 368, 396 (2007).
38、R.L. Zhou, B. C. Pan,

"Identification of silicon clusters by electron diffraction spectra",



J. Phys. Chem. C 111, 5850 (2007) .
37、R. L. Zhou, H. Y. He, B. C. Pan,

"Enhancing the topological structures of defected carbon nanotubes with adsorbed hydrocarbon radicals at low temperatures",



Phys. Rev. B 75, 113401 (2007) .
36、Lan Chen, B. C. Pan, Hongjun Xiang, Bing Wang, Jinlong Yang, J. G. Hou, and Qingshi Zhu,

"Observation of local electronic structures of adatom vacancies in Si (111)(7x7) surface in real space",



Phys. Rev. B 75, 085329(2007) .
35、B. Xu, B. C. Pan,

"Stability of Ga6N6 clusters in a nitrogen environment",



Eur. Phys. J. D 41, 121 (2007) .
34、B. Xu, B. C. Pan,

"Size-dependent electronic and optical properties of GaN nanotubes studied using LDA calculations",



Phys. Rev. B 74, 245402 (2006) .
33、B. Xu, B. C. Pan,

"The effect of atomic vacancies and grain boundaries on the mechanical property of single-crystal GaN nanotubes",



J. Appl. Phys. 99, 104314 (2006) .
32、R. L. Zhou, B. C. Pan,

"Possible lowest-reactivity structure of Silicon cluster Si45",



Phys. Rev. B 73, 045417 (2006) .
31、B. C. Pan,

"Electronic structures of an extra Si atom diffusing in the Si (111)(7x7) surface",



Surface Science 599, 85 (2005) .
30、A. J. Lu, B. C. Pan, J. G. Han,

"Electronic and vibrational properties of diamondlike hydrocarbons",



Phys. Rev. B 72, 035447 (2005) .
29、B. Xu, A. J. Lu, B. C. Pan, Q. X. Yu,

"Atomic structures and mechanical properties of single-crystal GaN nanotubes",



Phys. Rev. B 71,125434 (2005) .
28、A. J. Lu, B. C. Pan,

"Interaction of hydrogen with vacancies in a (12,0) carbon nanotube",



Phys. Rev. B 71, 165416 (2005) .
27、A. J. Lu, B. C. Pan,

"Nature of single vacancy in achiral carbon nanotubes",



Phys. Rev. Lett. 92, 105504 (2004) .
26、B. C. Pan, R. Biswas,

"Structure and simulation of hydrogenated nanocrystalline silicon",



J. Appl. Phys. 96, 6247 (2004) .
25、A. H. Mahan, R. Biswas, L. M. Gedvilas, D. L. Williamson, and B. C. Pan,

"On the influence of short and medium range order on the material band gap in hydrogenated amorphous silicon",



J. Appl. Phys. 96, 3818 (2004).
24、X. L. Zhu, X. C. Zeng, Y. A. Lei, B. C. Pan, 

"Structures and Stabilities of medium silicon clusters II: Ab initio molecular orbital calculation of Si12-Si20",



J. Chem. Phys. 120, 8985 (2004).
23、B. C. Pan, R. Biswas,

"Simulation of Hydrogen evolution from nano-crystalline silicon",



J. Non-Crystal. Solids 333, 44 (2004).
22、A. J. Lu, B. C. Pan,

"Study of single vacancies in single-walled carbon nanotubes based on a tight-binding model",



Physics (in Chinese) 33, 878 (2004).
21、Z. T. Ma, Y.H. Lu, P. Wang, Y. Cao, B. C. Pan, H. Ming,

"Advances in research on left-handed materials",



Physics (in Chinese) 33, 497(2004).
20、R. Biswas, B. C. Pan,

"Mechanisms of metastability in hydrogenated amorphous silicon",(Review article)



Solar Energy Materials & Solar Cells, 78, 447(2003).
19、R. Biswas, B. C. Pan, Y.Y. Ye,

"Metastability of amorphous silicon from silicon network rebonding",



Phys. Rev. Lett. 88, 205502 (2002).
18、B. C. Pan,

"Geometric structures, electronic properties, and vibrational frequenties of small tellurium clusters",



Phys. Rev. B 65, 085407(2002).
17、R. Biswas, B. C. Pan,

"Defect kinetics in new model of metastability in a-Si:H",



J. Non-Cryst. Solids 299,507(2002)。
16、B. C. Pan,

"Tight-bonding potential for hydrocarbons",



Phys. Rev. B 64, 155408 (2001)。
15、Di-Li Hu, Bi-Cai Pan, Jia-Ming Li,

"Properties of single-wall carbon nanotubes woth finite lengths",



Chin. Phys. Lett. 18, 653 (2001)。
14、B. C. Pan,

"Tight-binding potential with correction of bonding environment for silicon-hydrogen",



物理学报, 50, 268 (2001)。
13、B. C. Pan, J.G. Han, Jinlong Yang and Shihe Yang,

"Theoretical studies of neutral and cationic selenium clusters",



Phys. Rev. B 62, 17026 (2000)。
12、B. C. Pan, W.S.Yang, Jinlong Yang,

"Formation energies of toplogical defects in carbon nanotubes",



Phys. Rev. B 62, 12652 (2000).
11、Han Juguan, B. C. Pan, and Y.Y. Shi,

“H8Si8O12和H8Si7TiO12 团簇的几何构型和电子结构的从头算研究”,



化学物理学报. 13, 661 (2000)。
10、Ming Pei, W. Wang, B. C. Pan, Y.P. Li,

"Tight Binding Calculations of Defects in Silicon",



Chin. Phys. Lett. 17, 215 (2000)。
9、R. Biswas, Y.-P. Li, B. C. Pan,

"Isotopic effect between hydrogen and deuterium emission in silicon",



J. Non-Cryst. Solids 266, 176 (2000)。
8、C.Z. Wang, B. C. Pan and K.M. Ho,

"Environment-dependent tight-binding potential model for Silicon",



J. Phys: Cond. Matt. 11, 2043 (1999)。
7、C.Z. Wang, B. C. Pan, J.B. Xiang and K.M. Ho,

"Adatom vacancies on the Si(111)(7x7) surface",



Surf. Sci. Lett. 426, L697 (1999)。
6、K.M. Ho, A. A. Shvartsburg, Bicai Pan, Zhong-Yi Lu, C.Z. Wang, J.G. Wacher, J.L. Fye and Martin F. Jarrold,

"Structures of medium-sized silicon clusters",



Nature (London) 392, 582 (1998)。
5、B. C. Pan, C.Z. Wang, D.E. Turner, K.M. Ho,

"Structures and properties of Si13 isomers",



Chem. Phys. Lett. 292, 75 (1998)。
4、R. Biswas and B. C. Pan,

"Microscopic nature of Staebler-Wronski defect formation in amorphous silicon",



Appl. Phys. Lett. 72, 371 (1998)。
3、R. Biswas, Qiming Li, Bicai Pan and Y. Yoon,

"Mechanism for hydrogen diffusion in amorphous silicon",



Phys. Rev. B 57, 2253 (1998)。
2、R. Biswas, Y.P. Li and B. C. Pan,

"Enhanced stability of deuterium in silicon",



Appl. Phys. Lett. 72, 3500 (1998)。
1、B. Liu, Zhong-Yi Lu, B. C. Pan, C.Z. Wang, K.M. Ho, A.A. Shvartsburg, M.F. Jarrold,

"Ionization of medium-sized silicon clusters and the geometries of the cations",



J.Chem. Phys. 109, 9401 (1998).


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