Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations
2016
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.
Keywords:
- Nuclear magnetic resonance
- Lattice constant
- Absorption (electromagnetic radiation)
- Computational chemistry
- Covellite
- Plasma oscillation
- Chemistry
- Infrared spectroscopy
- Valence (chemistry)
- Density functional theory
- Molecular physics
- Electronic structure
- Condensed matter physics
- Ab initio quantum chemistry methods
- Absorption (pharmacology)
- Inorganic chemistry
- Correction
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