Effect of structural phase transformations under pressure on electronic and optical properties of CuInS2

doi:10.1016/j.cap.2017.06.006

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	Effect of structural phase transformations under pressure on electronic and optical properties of CuInS2
	Gao, Bo 1; Xue, Hong-Tao 1; Tang, Fu-Ling 1,2; Cheng, Yu-Wen 1
刊名	Current Applied Physics
	2017-11-01
卷号	17 期号:11 页码:1564-1569
关键词	Calculations Copper compounds Electronic properties Energy gap Free energy Gibbs free energy Growth rate High pressure engineering Indium compounds Light absorption Optical materials Phase transitions Structural properties CuInS2 Electronic and optical properties Experimental values First-principles calculation Plane wave calculations Semiconductor compounds Structural phase transformations Structural phase transition
ISSN号	15671739
DOI	10.1016/j.cap.2017.06.006
英文摘要	First-principles plane-wave calculations were employed to study the phase transitions, electronic and optical properties of chalcopyrite CuInS2 (CIS) under pressure, which is a promising semiconductor compound material for nonlinear optical, photovoltaic and bio-applications. From the variations of Gibbs free energy and volume with pressure, we confirmed an experimentally found phase transformation of CIS from tetragonal I4¯2d structure into the cubic Fm3¯m phase. It occurs at 7.9 GPa with a volume reduction of 15.6%, which are comparable with the experimental values of 9.5 GPa and 12%. A new possible phase transition of CIS from the cubic Fm3¯m structure to the orthorhombic Cmcm structure under higher pressure was predicted occurring at 49.6 GPa with a volume reduction about 0.64%. Using the more accurate HSE06 functional, we found that the growth rate of energy gap with pressure (dEg/dP) for the I4¯2d phase is about 24.8 meV/GPa, very close to the experimental value of 24 meV/GPa. The calculated electronic properties for Fm3¯m and Cmcm phases show that CIS is a metallic material under high pressure, rather than a semiconductor. The optical absorption spectra indicate that with the increase of pressure the absorption edge of CIS becomes smaller while the optical energy gap is larger. © 2017 Elsevier B.V.
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	Elsevier B.V., Netherlands
WOS记录号	WOS:000410815300028
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150586]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China; 2.Department of Chemistry, Texas A&M University, 700 Univ Blvd, Kingsville; TX; 78363, United States
推荐引用方式 GB/T 7714	Gao, Bo,Xue, Hong-Tao,Tang, Fu-Ling,et al. Effect of structural phase transformations under pressure on electronic and optical properties of CuInS2[J]. Current Applied Physics,2017,17(11):1564-1569.
APA	Gao, Bo,Xue, Hong-Tao,Tang, Fu-Ling,&Cheng, Yu-Wen.(2017).Effect of structural phase transformations under pressure on electronic and optical properties of CuInS2.Current Applied Physics,17(11),1564-1569.
MLA	Gao, Bo,et al."Effect of structural phase transformations under pressure on electronic and optical properties of CuInS2".Current Applied Physics 17.11(2017):1564-1569.