First-principles study of dopant stability and related optical properties in CdSiP2 crystal

doi:10.1016/j.jallcom.2019.06.166

IMR OpenIR

	First-principles study of dopant stability and related optical properties in CdSiP2 crystal
	Wang, Ci 1,2; Zhang, Jian 3; Hu, Qingmiao 1; Tao, Xutang 3
通讯作者	Wang, Ci(cwang17b@iimr.ac.cn) ; Tao, Xutang()
	2019-09-25
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	802 页码:310-317
摘要	CdSiP2 (CSP) with outstanding mid-infrared nonlinear optical properties in the 3-5 mu m and 8-12 mu m windows has always been expected for application requirement, whereas the inadequate of absorption losses cannot be ignored as practical usage. The defect formation energies, electronic structure characteristics, structure distortion and related optical properties of CSP with some traditional and basic dopants M= (Mg, Al, Cu, Fe, and Mn) substituting Cd or Si sites are investigated by employing density functional theory (DFT). The calculations show that the energetically and thermally stable states in CSP crystals are Mg-0, Al1+, Cu4+, Fe4+, Mn4+ at Cd sites and Fe-Si(1+) at SiP2 reference states. Fe and Mn dopants at Cd sites bring abundant valences, including 0, +1, +2 and +4 charged states, and result in a mean absorption spectrum increase. New peaks appear in the density of states as the Cu-Cd(4+) Fe-Cd(4+) and Mn-Cd(4+) take shape, and thus affect the absorption spectrum. According to the calculation results, highly localized d orbitals of dopants should be mainly responsible for the absorption aberrance, because they not only lead to a mean absorption spectrum increase, but also bring new absorption peaks affecting the conversion efficiency along X/Y or Z directions. (C) 2019 Elsevier B.V. All rights reserved.
关键词	First-principles calculations CdSiP2 Doping defects Formation energy Optical property
资助者	National Natural Science Foundation of China ; National Key Basic Research Program ; Key Research and Development Program of Shandong Province
DOI	10.1016/j.jallcom.2019.06.166
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51502157] ; National Natural Science Foundation of China[51272129] ; National Key Basic Research Program[2014CB644001] ; Key Research and Development Program of Shandong Province[2017GGX20116]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000474567000036
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/134302
专题	中国科学院金属研究所
通讯作者	Wang, Ci; Tao, Xutang
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Anhui, Peoples R China 3.Shandong Univ, State Key Lab Crystal Mat, 27 Shanda Nanlu, Jinan 250100, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Wang, Ci,Zhang, Jian,Hu, Qingmiao,et al. First-principles study of dopant stability and related optical properties in CdSiP2 crystal[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2019,802:310-317.
APA	Wang, Ci,Zhang, Jian,Hu, Qingmiao,&Tao, Xutang.(2019).First-principles study of dopant stability and related optical properties in CdSiP2 crystal.JOURNAL OF ALLOYS AND COMPOUNDS,802,310-317.
MLA	Wang, Ci,et al."First-principles study of dopant stability and related optical properties in CdSiP2 crystal".JOURNAL OF ALLOYS AND COMPOUNDS 802(2019):310-317.