First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications

doi:10.1016/j.jallcom.2019.05.017

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	First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications
	M.Ullah; R.Ali; G.Murtaza; Y.Chen
	2019
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	795 页码:385-390
摘要	The ground state electronic structure and absorption efficiency of alpha-Be3X2 (X = N, P or As) and their alloys are investigated using density functional theory. All pristine compounds and alloys are found to have direct band gaps at the zone center Gamma point. The Be24PxN16-x and Be24AsxN16-x alloys (x = 4,8,12, or 16) are predicted to have suitable band gaps for solar absorber applications. The majority interband electronic transitions in the pristine compounds and the alloys are between the valence band p-states of N, P and As and the conduction band p-states of Be. The alloy systems show strong and wide absorption spectra, suggesting potential solar energy conversion applications. (C) 2019 Elsevier B.V. All rights reserved.
关键词	Beryllium nitride alloys,Optical spectra,Device absorption,efficiencies,thermoelectric properties,structural-properties,electronic-structure,halide perovskites,optical-properties,crystal-structure,alpha-be3n2,Chemistry,Materials Science,Metallurgy & Metallurgical Engineering
DOI	10.1016/j.jallcom.2019.05.017
收录类别	SCI ; EI
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/63031
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	M.Ullah,R.Ali,G.Murtaza,et al. First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications[J]. Journal of Alloys and Compounds,2019,795:385-390.
APA	M.Ullah,R.Ali,G.Murtaza,&Y.Chen.(2019).First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications.Journal of Alloys and Compounds,795,385-390.
MLA	M.Ullah,et al."First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications".Journal of Alloys and Compounds 795(2019):385-390.

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