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

doi:10.1016/j.jallcom.2019.05.017

CORC > 长春光学精密机械与物理研究所 > 中国科学院长春光学精密机械与物理研究所

	First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications
	M.Ullah; R.Ali; G.Murtaza; Y.Chen
刊名	Journal of Alloys and Compounds
	2019
卷号	795 页码:385-390
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
ISSN号	0925-8388
DOI	10.1016/j.jallcom.2019.05.017
英文摘要	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.
语种	英语
内容类型	期刊论文
源URL	[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.