| 基于密度泛函理论计算的3d过渡金属掺杂CuGaS2电子结构分析 |
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| 引用本文： | 赵宗彦,周大成,易娟.基于密度泛函理论计算的3d过渡金属掺杂CuGaS2电子结构分析[J].半导体学报,2014,35(1):013002-10. |
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| 作者姓名： | 赵宗彦 周大成 易娟 |
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| 摘 要： | 3d transition metals doped CuGaS2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS2 are investigated by using density functional theory calculations with the GGA ＋ U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS2 host. However, in the case of CuGa1-χTMχS2 （TM = Ti, V, Cr, Fe, and Ni）, there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are band thin film solar ceils. The calculated results are very well better explain them. ideal absorber material candidates for intermediated consistent with experimental observations, and could better explain them.
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| 关 键 词： | DFT计算 金属掺杂 过渡金属 电子结构 3d 薄膜太阳能电池 吸收材料 密度泛函理论 |
| 修稿时间： | 7/4/2013 12:00:00 AM |
Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations |
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| Zhao Zongyan,Zhou Dacheng and Yi Juan.Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations[J].Chinese Journal of Semiconductors,2014,35(1):013002-10. |
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| Authors: | Zhao Zongyan Zhou Dacheng and Yi Juan |
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| Affiliation: | Faculty of Materials Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, China;Faculty of Materials Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, China;Faculty of Materials Science and Engineering, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, China |
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| Abstract: | 3d transition metals doped CuGaS2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS2 are investigated by using density functional theory calculations with the GGA + U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS2 host. However, in the case of CuGa1-xTMxS2 (TM = Ti, V, Cr, Fe, and Ni), there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are ideal absorber material candidates for intermediated band thin film solar cells. The calculated results are very well consistent with experimental observations, and could better explain them. |
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| Keywords: | chalcogenides DFT calculations defects electrical structure optical properties |
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