| 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). |
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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： | 1. 华南理工大学物理科学与技术学院,广州,510640
2. 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CulnSe2和不同量的S掺杂CulnSe2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CulnSeS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 CulnSe2 禁带宽度 |
Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe2 |
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| Chen Xiang,Zhao Yujun,Yao Ruohe,He Julong.Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe2[J].Chinese Journal of Semiconductors,2008,29(10). |
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| Authors: | Chen Xiang Zhao Yujun Yao Ruohe He Julong |
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| Abstract: | The electronic structure of pure and S-doped chalcopyrite CulnSe2 is investigated using a first-principles pseudopotential method in the generalized gradient approximation. The calculation indicates that the band gap of CulnSe2 broadens as S-doping concentration increases. We find that the decreased lattice volume due to isovalent S-doping in CulnSe2 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 CulnSe2 band gap broadening |
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