2016
DOI: 10.1063/1.4962299
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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 t… Show more

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Cited by 22 publications
(16 citation statements)
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“…Initial works attested a purely metallic character to CuE , while the copper vacant one appears to suffer from additional damping or carrier localization due to vacancy formation [156,184,305]. The resulting dielectric functions obtained by band structure calculations of covellite CuS shows remarkable agreement with the experimental optical spectra [358]. However, questions remain as to the changes to the band structure upon vacancy formation.…”
Section: Interaction Of Copper Chalcogenide Ncs With Cations For Tail...mentioning
confidence: 55%
“…Initial works attested a purely metallic character to CuE , while the copper vacant one appears to suffer from additional damping or carrier localization due to vacancy formation [156,184,305]. The resulting dielectric functions obtained by band structure calculations of covellite CuS shows remarkable agreement with the experimental optical spectra [358]. However, questions remain as to the changes to the band structure upon vacancy formation.…”
Section: Interaction Of Copper Chalcogenide Ncs With Cations For Tail...mentioning
confidence: 55%
“…Among the different copper sulfide compounds of generic formula Cu 2− x S, covellite (CuS) has the highest free‐hole density and a strong LSPR absorption. This leads to high HCE values, which in turn translate into a large net heat delivery in the area of treatment.…”
Section: Introductionmentioning
confidence: 99%
“…12,13 The majority of these studies are based on the plasmonic near-infrared absorption band, which has been explicitly studied both experimentally 9,14,15 and theoretically. [16][17][18] The plasmon absorption arises from intrinsic pdoping that is dependent on the stoichiometric ratio of Cu : S; an increased sulfur content results in increased p-doping and therefore a stronger and higher energy plasmon absorption. 5,6,9,[19][20][21][22][23][24] This results in more controllability of the plasmons in comparison to traditional noble metal nanoparticles, as the charge carrier density can be modied in semiconductor plasmons in addition to their size and morphology.…”
mentioning
confidence: 99%