| Electronic Structures of Wurtzite GaN with Ga and N Vacancies |
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| 作者姓名： | 庞超 史俊杰 张艳 K．S．A．Butcher T．L．Tansley J．E．Downes 尚家香 |
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| 作者单位： | [1]State Key Laboratory [1][or Mesoscopic Physics, and School of Physics, Peking University, Beijing 100871 [2]Semiconductor Science and Technology Laboratories, Department of Physics, Macquarie University, New South Wales 2109, Australia [3]School of Materials Science and Engineering, Beijlng University of Aeronautics and Astronautics, Beijing 100083 |
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| 基金项目： | Supported by the National Basic Research Prograrame of China under Grant No 2006CB921607 and the China-Australia Special Fund for Science and Technology. |
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| 摘 要： |
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| 关 键 词： | 电子构筑 纤维锌矿 空格 物理学 |
| 收稿时间： | 2007-4-9 |
| 修稿时间： | 2007-04-09 |
Electronic Structures of Wurtzite GaN with Ga and N Vacancies |
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| PANG Chao,SHI Jun-Jie,ZHANG Yan,K. S. A. Butcher,T. L. Tansley,J. E.Downes,SHANG Jia-Xiang.Electronic Structures of Wurtzite GaN with Ga and N Vacancies[J].Chinese Physics Letters,2007,24(7):2048-2051. |
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| Authors: | PANG Chao SHI Jun-Jie ZHANG Yan K S A Butcher T L Tansley J EDownes SHANG Jia-Xiang |
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| Institution: | State Key Laboratory for Mesoscopic Physics, and School of Physics, Peking University, Beijing 100871Semiconductor Science and Technology Laboratories, Department of Physics, Macquarie University, New South Wales 2109, AustraliaSchool of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083 |
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| Abstract: | The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GMV due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth. |
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| Keywords: | 71 20 -b 71 55 -i 71 55 Eq |
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