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First-principles study of dopant stability and related optical properties in CdSiP2 crystal
Wang, Ci; Zhang, Jian; Hu, Qingmiao; 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
Indexed BySCI
Language英语
WOS IDWOS:000474567000036
PublisherELSEVIER SCIENCE SA
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/80760
Collection中国科学院金属研究所
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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