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

Abstract

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.

Authors:
 [1];  [2];  [2]; ; ;  [1];  [2]; ; ;  [3];  [4];  [5]
  1. School of Materials and Metallurgical Engineering, Guizhou Institute of Technology, Guiyang 550003 (China)
  2. (China)
  3. Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003 (China)
  4. College of Physics and Information Science, Hunan Normal University, Changsha 410081 (China)
  5. School of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China)
Publication Date:
OSTI Identifier:
22611373
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 6; Journal Issue: 8; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION; COPPER SULFIDES; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; LATTICE PARAMETERS; METALS; NEAR INFRARED RADIATION; OPTICAL PROPERTIES; P STATES; PLASMA WAVES; VALENCE

Citation Formats

Xiao, Lihua, E-mail: xiaolihua@git.edu.cn, College of Physics and Information Science, Hunan Normal University, Changsha 410081, Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003, Wu, Jianming, Liu, Yike, Lu, Fanghai, Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003, Ran, Jingyu, Qiu, Wei, Shao, Fang, Tang, Dongsheng, E-mail: dstang@hunnu.edu.cn, and Peng, Ping. Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations. United States: N. p., 2016. Web. doi:10.1063/1.4962299.
Xiao, Lihua, E-mail: xiaolihua@git.edu.cn, College of Physics and Information Science, Hunan Normal University, Changsha 410081, Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003, Wu, Jianming, Liu, Yike, Lu, Fanghai, Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003, Ran, Jingyu, Qiu, Wei, Shao, Fang, Tang, Dongsheng, E-mail: dstang@hunnu.edu.cn, & Peng, Ping. Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations. United States. doi:10.1063/1.4962299.
Xiao, Lihua, E-mail: xiaolihua@git.edu.cn, College of Physics and Information Science, Hunan Normal University, Changsha 410081, Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003, Wu, Jianming, Liu, Yike, Lu, Fanghai, Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003, Ran, Jingyu, Qiu, Wei, Shao, Fang, Tang, Dongsheng, E-mail: dstang@hunnu.edu.cn, and Peng, Ping. Mon . "Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations". United States. doi:10.1063/1.4962299.
@article{osti_22611373,
title = {Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations},
author = {Xiao, Lihua, E-mail: xiaolihua@git.edu.cn and College of Physics and Information Science, Hunan Normal University, Changsha 410081 and Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003 and Wu, Jianming and Liu, Yike and Lu, Fanghai and Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003 and Ran, Jingyu and Qiu, Wei and Shao, Fang and Tang, Dongsheng, E-mail: dstang@hunnu.edu.cn and Peng, Ping},
abstractNote = {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.},
doi = {10.1063/1.4962299},
journal = {AIP Advances},
number = 8,
volume = 6,
place = {United States},
year = {Mon Aug 15 00:00:00 EDT 2016},
month = {Mon Aug 15 00:00:00 EDT 2016}
}