| First-Principles Study of Electronic Properties in PbS（1^-00） with Vacancy Defect |
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| 引用本文： | 丁宗玲,邢怀中,许胜兰,黄燕,陈效双.First-Principles Study of Electronic Properties in PbS（1^-00） with Vacancy Defect[J].中国物理快报,2007,24(11):3218-3221. |
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| 作者姓名： | 丁宗玲 邢怀中 许胜兰 黄燕 陈效双 |
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| 作者单位： | [1]Department of Applied Physics, Donghua University, 2999 Ren Min Road, Songjiang District, Shanghai 201620 [2]National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Shanghai 200083 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 60476040, 60221502 and 60571021, and the Knowledge Innovation Project of Chinese Academy of Sciences under Grant No C2-5. |
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| 摘 要： | Electronic properties of both Pb and S vacancy defects in PbS（1^-00） have been studied using the first-principles density functional theory （DFT） calculations with the plane-wave pseudopotentials. It is found that the density of states （DOS） near the top of the valence band and the bottom of the conduction band is significantly modified by these defects. Our calculation indicates that in the case of S vacancy defects the Fermi energy shifts to the conduction band making it as an n-type PbS （donor）. However, in the case of Pb vacancy, because of the appreciable change of the DOS, the system acts as a p-type PbS （accepter）. In addition, the structural relaxation shows that the defect leads to outward relaxation of the nearest-neighbouring atoms and inward relaxation of the next-nearest neighbouring atoms.
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| 关 键 词： | 空位缺陷 电子物理学 原子 电子发射 |
| 收稿时间： | 2007-07-17 |
First-Principles Study of Electronic Properties in PbS(100) with Vacancy Defect |
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| DING Zong-Ling,XING Huai-Zhong,XU Sheng-Lan,HUANG Yan,CHENXiao-Shuang.First-Principles Study of Electronic Properties in PbS(100) with Vacancy Defect[J].Chinese Physics Letters,2007,24(11):3218-3221. |
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| Authors: | DING Zong-Ling XING Huai-Zhong XU Sheng-Lan HUANG Yan CHENXiao-Shuang |
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| Affiliation: | Department of Applied Physics, Donghua University, 2999 Ren Min Road, Songjiang District, Shanghai 201620National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Shanghai 200083 |
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| Abstract: | Electronic properties of both Pb and S vacancy defects in PbS(100) have been studied using the first-principles density functional theory (DFT) calculations with the plane-wave pseudopotentials. It is found that the density of states (DOS) near the top of the valence band and the bottom of the conduction band is significantly modified by these defects. Our calculation indicates that in the case of S vacancy defects the Fermi energy shifts to the conduction band making it as an n-type PbS (donor). However, in the case of Pb vacancy, because of the appreciable change of the DOS, the system acts as a p-type PbS (accepter). In addition, the structural relaxation shows that the defect leads to outward relaxation of the nearest-neighbouring atoms and inward relaxation of the next-nearest neighbouring atoms. |
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| Keywords: | 71 23 -k 71 55 -i 71 55 Gs |
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