Effect of structural phase transformations under pressure on electronic and optical properties of CuInS2 | |
Gao, Bo1; Xue, Hong-Tao1; Tang, Fu-Ling1,2; Cheng, Yu-Wen1 | |
刊名 | CURRENT APPLIED PHYSICS |
2017-11 | |
卷号 | 17期号:11页码:1564-1569 |
关键词 | CuInS2 First-principles calculation Pressure-induced structural phase transition Electronic properties Optical absorption spectra |
ISSN号 | 1567-1739 |
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 I (4) over bar 2d structure into the cubic Fm (3) over barm 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 Fm (3) over barm 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 I (4) over bar 2d phase is about 24.8 meV/GPa, very close to the experimental value of 24 meV/GPa. The calculated electronic properties for Fm (3) over barm 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. (C) 2017 Elsevier B.V. All rights reserved. |
资助项目 | China Scholarship Council[201408625041] |
WOS研究方向 | Materials Science ; Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000410815300028 |
状态 | 已发表 |
内容类型 | 期刊论文 |
源URL | [http://119.78.100.223/handle/2XXMBERH/33042] |
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 |
通讯作者 | Xue, Hong-Tao; Tang, Fu-Ling |
作者单位 | 1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Texas A&M Univ, Dept Chem, 700 Univ Blvd, Kingsville, TX 78363 USA |
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. |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论