| Electronic structure of twinned ZnS nanowires |
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| 作者姓名： | 李登峰 李柏林 肖海燕 董会宁 |
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| 作者单位： | Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications Department of Applied Physics, University of Electronic Science and Technology of China |
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| 基金项目： | Project supported by the Special Funds of the National Natural Science Foundation of China (Grant No. 10947102) and the Foundation of the Education Committee of Chongqing (Grant No. KJ090503). |
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| 摘 要： | The electronic properties of twinned ZnS nanowires (NWs) with different diameters were investigated based on first-principles calculations. The energy band structures, projected density of states and the spatial distributions of the bottom of conduction band and the top of the valence band were presented. The results show that the twinned nanowires exhibit a semiconducting character and the band gap decreases with increasing nanowire diameter due to quantum confinement effects. The valence band maximum and conduction band minimum originate mainly from the S-p and Zn-s orbitals at the core of the nanowires, respectively, which was confirmed by their spatial charge density distribution. We also found that no heterostructure is formed in the twinned ZnS NWs since the valence band maximum and conduction band minimum states are distributed along the NW axis uniformly. We suggest that the hexagonal (2H) stacking inside the cubic (3C) stacking has no effect on the electronic properties of thin ZnS NWs.
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| 关 键 词： | ZnS nanowires twin plane density of states charge density distribution density func- tional theory |
| 收稿时间： | 2010-11-11 |
Electronic structure of twinned ZnS nanowires |
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| Li Deng-Feng,Li Bo-Lin,Xiao Hai-Yan and Dong Hui-Ning.Electronic structure of twinned ZnS nanowires[J].Chinese Physics B,2011,20(6):67101-067101. |
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| Authors: | Li Deng-Feng Li Bo-Lin Xiao Hai-Yan and Dong Hui-Ning |
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| Institution: | Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China;Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China;Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China;Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China |
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| Abstract: | The electronic properties of twinned ZnS nanowires (NWs) with different diameters were investigated based on first-principles calculations. The energy band structures, projected density of states and the spatial distributions of the bottom of conduction band and the top of the valence band were presented. The results show that the twinned nanowires exhibit a semiconducting character and the band gap decreases with increasing nanowire diameter due to quantum confinement effects. The valence band maximum and conduction band minimum originate mainly from the S-p and Zn-s orbitals at the core of the nanowires, respectively, which was confirmed by their spatial charge density distribution. We also found that no heterostructure is formed in the twinned ZnS NWs since the valence band maximum and conduction band minimum states are distributed along the NW axis uniformly. We suggest that the hexagonal (2H) stacking inside the cubic (3C) stacking has no effect on the electronic properties of thin ZnS NWs. |
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| Keywords: | ZnS nanowires twin plane density of states charge density distribution density functional theory |
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