Al-doped CuInSe2: An ab initio study of structural and electronic properties of a photovoltaic material | |
Xue, Hongtao; Lu, Wenjiang; Zhu, Zhengxin; Tang, Fuling | |
2012 | |
关键词 | CuIn1-xAlxSe2 (CIAS) Electronic properties Photovoltaic material Density functional theory (DFT) |
卷号 | 512-515 |
DOI | 10.4028/www.scientific.net/AMR.512-515.1543 |
页码 | 1543-1547 |
英文摘要 | Aluminum substitution in CuInSe2 could have important implications for photovoltaic applications. To better understand the Al doping effects, we have performed density functional calculations on the CuInSe2 chalcopyrite as well as on Al-doped derivative compounds with different concentrations using the generalized gradient approximation. The structural and electronic properties of the pure and Al-doped CuInSe2 have been calculated. We find that the substitution of In by Al creates structural deformation, and the band gap of CuIn1-xAlxSe2 broadens as Al content increases. These are further discussed with the analysis of lattice parameters, bond lengths and angles, and electronic structures changes. |
会议录 | RENEWABLE AND SUSTAINABLE ENERGY II, PTS 1-4 |
会议录出版者 | TRANS TECH PUBLICATIONS LTD |
会议录出版地 | LAUBLSRUTISTR 24, CH-8717 STAFA-ZURICH, SWITZERLAND |
语种 | 英语 |
WOS研究方向 | Energy & Fuels ; Materials Science |
WOS记录号 | WOS:000312119901002 |
内容类型 | 会议论文 |
源URL | [http://119.78.100.223/handle/2XXMBERH/37123] |
专题 | 省部共建有色金属先进加工与再利用国家重点实验室 材料科学与工程学院 |
通讯作者 | Xue, Hongtao |
作者单位 | Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China |
推荐引用方式 GB/T 7714 | Xue, Hongtao,Lu, Wenjiang,Zhu, Zhengxin,et al. Al-doped CuInSe2: An ab initio study of structural and electronic properties of a photovoltaic material[C]. 见:. |
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