标题:Growth, properties and first-principles study of mid-IR nonlinear optical crystal LiInS2
作者:Wang, Shanpeng; Ruan, Huapeng; Liu, Guandong; Zhang, Guodong; Shi, Qiong; Zhang, Xiang; Gao, Zeliang; Dong, Chunming; Tao, Xutang
通讯作者:Tao, XT
作者机构:[Wang, Shanpeng; Ruan, Huapeng; Liu, Guandong; Zhang, Guodong; Shi, Qiong; Zhang, Xiang; Gao, Zeliang; Dong, Chunming; Tao, Xutang] Shandong Univ, Sta 更多
会议名称:5th Asia Conference on Crystal Growth and Crystal Technologies (CGCT)
会议日期:2011
来源:JOURNAL OF CRYSTAL GROWTH
出版年:2013
卷:362
页码:271-275
DOI:10.1016/j.jcrysgro.2011.12.086
关键词:Mid-infrared; Density function theory; Band structure; Bridgman; technique; LiInS2 crystal
摘要:The mid-infrared nonlinear optical (NLO) crystal, LiInS2, was successfully grown by the modified Bridgman method with an accelerated crucible rotation technique (ACRT). Spectral properties such as UV-vis-NIR and the mid-IR transmittance of LiInS2 have been investigated. First-principles study of the electronic structure and optical properties (dielectric function and refractive index) of LiInS2 has been performed by density function theory. The band structure shows that LiInS2 has a direct band gap of 3.21 eV. The calculated total and partial density of states indicate that the S-3p states mainly form the upper VBs, while the lower VBs are derived from the In-4d and S-3s states. The CBs are created by the S-3p, In-5s and In-5p states. The deep VBs lying at -43.2 eV originate mostly from Li-1s states. The charge density contours indicate that the bonds between the In and S atoms are covalent and that those between the Li and S atoms are ionic. This characteristic of the chemical bonding in LiInS2 also indicated from the Mulliken population analysis. (C) 2012 Elsevier B.V. All rights reserved.
收录类别:CPCI-S;SCOPUS;SCIE
WOS核心被引频次:5
Scopus被引频次:5
资源类型:会议论文;期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84870299934&doi=10.1016%2fj.jcrysgro.2011.12.086&partnerID=40&md5=048f405d8a7416a36c7fa2c730f20726
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