| S掺杂CuInSe2导致的体积变化对其禁带宽度的影响 |
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| 引用本文： | 陈翔,赵宇军,姚若河,何巨龙.S掺杂CuInSe2导致的体积变化对其禁带宽度的影响[J].半导体学报,2008,29(10):1883-1888. |
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| 作者姓名： | 陈翔 赵宇军 姚若河 何巨龙 |
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| 作者单位： | 华南理工大学物理科学与技术学院，广州 510640;华南理工大学物理科学与技术学院，广州 510640;华南理工大学物理科学与技术学院，广州 510640;燕山大学材料科学与工程技术学院，秦皇岛 066004 |
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| 基金项目： | 华南理工大学高性能计算中心资助项目~~ |
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| 摘 要： | 运用第一性原理方法研究了CuInSe2和不同量的S掺杂CuInSe2所形成的化合物的电子结构. 理论计算表明，S掺杂导致CuInSe2禁带宽度增大，且通过对其电子结构和键长的分析，发现因S掺杂浓度的增加而导致的CuInSeS化合物晶格体积减小对其禁带宽度的增加有重要的影响.
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| 关 键 词： | 第一性原理 CuInSe2 禁带宽度 |
| 收稿时间： | 3/3/2008 9:43:46 PM |
| 修稿时间： | 5/21/2008 9:17:43 AM |
Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe2 |
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| Chen Xiang,Zhao Yujun,Yao Ruohe and He Julong.Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe2[J].Chinese Journal of Semiconductors,2008,29(10):1883-1888. |
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| Authors: | Chen Xiang Zhao Yujun Yao Ruohe and He Julong |
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| Institution: | Department of Physics,South China University of Technology,Guangzhou 510640,China;Department of Physics,South China University of Technology,Guangzhou 510640,China;Department of Physics,South China University of Technology,Guangzhou 510640,China;Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,China |
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| Abstract: | The electronic structure of pure and S-doped chalcopyrite CuInSe2 is investigated using a first-principles pseudopotential method in the generalized gradient approximation.The calculation indicates that the band gap of CuInSe2 broadens as S-doping concentration increases.We find that the decreased lattice volume due to isovalent S-doping in CuInSe2 has a significant impact on the band gap broadening phenomena.This physical insight is further discussed with the study of the electronic structure and bond length changes. |
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| Keywords: | first-principles calculation CuInSe2 band gap broadening |
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