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First-principles study of dopant stability and related optical properties in CdSiP2 crystal
Wang, Ci1,2; Zhang, Jian3; Hu, Qingmiao1; Tao, Xutang3
Corresponding AuthorWang, Ci(cwang17b@iimr.ac.cn) ; Tao, Xutang()
2019-09-25
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume802Pages:310-317
AbstractCdSiP2 (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.
KeywordFirst-principles calculations CdSiP2 Doping defects Formation energy Optical property
Funding OrganizationNational Natural Science Foundation of China ; National Key Basic Research Program ; Key Research and Development Program of Shandong Province
DOI10.1016/j.jallcom.2019.06.166
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaChemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000474567000036
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/134302
Collection中国科学院金属研究所
Corresponding AuthorWang, Ci; Tao, Xutang
Affiliation1.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
Recommended Citation
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.
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