Al-doped CuInSe2: An ab initio study of structural and electronic properties of a photovoltaic material

doi:10.4028/www.scientific.net/AMR.512-515.1543

CORC > 兰州理工大学 > 兰州理工大学 > 省部共建有色金属先进加工与再利用国家重点实验室

	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:.