文献类型：期刊文献

英文题名：Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations

作者：Xiao, Lihua Wu, Jianming Ran, Jingyu Liu, Yike Qiu, Wei Lu, Fanghai Shao, Fang Tang, Dongsheng Peng, Ping

第一作者：Xiao, Lihua

通信作者：Xiao, LH[1];Xiao, LH[2];Xiao, LH[3]|[14440d72ac22ae53efacd]肖立华;

机构：[1]Guizhou Inst Technol, Sch Mat & Met Engn, Guiyang 550003, Peoples R China;[2]Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China;[3]Guizhou Inst Technol, Guizhou Special Funct Mat Collaborat Innovat Ctr, Guiyang 550003, Peoples R China;[4]Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China

第一机构：贵州理工学院材料与冶金工程学院

通信机构：corresponding author), Guizhou Inst Technol, Sch Mat & Met Engn, Guiyang 550003, Peoples R China;corresponding author), Hunan Normal Univ, Coll Phys & Informat Sci, Changsha 410081, Hunan, Peoples R China;corresponding author), Guizhou Inst Technol, Guizhou Special Funct Mat Collaborat Innovat Ctr, Guiyang 550003, Peoples R China.|贵州理工学院;贵州理工学院材料与冶金工程学院;

年份：2016

卷号：6

期号：8

外文期刊名：AIP ADVANCES

收录：;EI(收录号：20163702788279);Scopus(收录号：2-s2.0-84985914273);WOS:【SCI-EXPANDED(收录号:WOS:000383909100043)】；

基金：This research was financially supported by the Guizhou Province Science and Technology Department-Guizhou Institute of Technology Joint Fund (Guizhou Science and Technology Agency LH [2014] 7357), the Natural Science Foundation of Guizhou Province (Guizhou Science and Technology Agency J [2014]2086 and [2014]2085), the National Natural Science Fund (Nos. 21361007 and 229 51465009), the Talents of high level scientific research 230 fund in Guizhou Institute of Technology (Nos. XJGC2014231 0604, and XJGC20131201) and the Scientific & Technological Innovation Talent Team of Guizhou Province (Qian Ke He Talent Team [2015]4008).

语种：英文

外文关键词：Calculations - Copper compounds - Density functional theory - Electronic structure - Infrared devices - Infrared radiation - Optical lattices - Plasma oscillations - Sulfide minerals

摘要：First-principles density functional theory was used to investigate the electronic structure, optical properties and the origin of the near-infrared (NIR) absorption of covellite (CuS). The calculated lattice constant and optical properties are found to be in reasonable agreement with experimental and theoretical findings. The electronic structure reveals that the valence and conduction bands of covellite are determined by the Cu 3d and S 3p states. By analyzing its optical properties, we can fully understand the potential of covellite (CuS) as a NIR absorbing material. Our results show that covellite (CuS) exhibits NIR absorption due to its metal-like plasma oscillation in the NIR range. (C) 2016 Author(s).