Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations | Zendy

Lihua Xiao | Zendy; Jianming Wu | Zendy; Jingyu Ran | Zendy; Yike Liu | Zendy; Wei Qiu | Zendy; Fanghai Lu | Zendy; Fang Shao | Zendy; Dongsheng Tang | Zendy; Ping Peng | Zendy

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

Author(s) -

Lihua Xiao,

Jianming Wu,

Jingyu Ran,

Yike Liu,

Wei Qiu,

Fanghai Lu,

Fang Shao,

Dongsheng Tang,

Ping Peng

Publication year - 2016

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4962299

Subject(s) - covellite , lattice constant , valence (chemistry) , density functional theory , chemistry , absorption (acoustics) , materials science , computational chemistry , copper , optics , composite material , chalcopyrite , organic chemistry , diffraction , physics

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

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