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Transition-Metal-Substituted Indium Thiospinels as Novel Intermediate-Band Materials: Prediction and Understanding of Their Electronic Properties

AutorPalacios Clemente, Pablo ; Aguilera Bonet, Irene; Sánchez Noriega, Kefrén; Conesa Cegarra, José Carlos ; Wahnón Benarroch, Perla
Fecha de publicación25-jul-2008
EditorAmerican Physical Society
CitaciónPhysical Review Letters 101(4): 046403 (2008)
ResumenResults of density-functional calculations for indium thiospinel semiconductors substituted at octahedral sites with isolated transition metals (M=Ti,V) show an isolated partially filled narrow band containing three t2g-type states per M atom inside the usual semiconductor band gap. Thanks to this electronic structure feature, these materials will allow the absorption of photons with energy below the band gap, in addition to the normal light absorption of a semiconductor. To our knowledge, we demonstrate for the first time the formation of an isolated intermediate electronic band structure through M substitution at octahedral sites in a semiconductor, leading to an enhancement of the absorption coefficient in both infrared and visible ranges of the solar spectrum. This electronic structure feature could be applied for developing a new third-generation photovoltaic cell.
Versión del editorhttps://doi.org/10.1103/PhysRevLett.101.046403
URIhttp://hdl.handle.net/10261/168019
DOI10.1103/PhysRevLett.101.046403
ISSN0031-9007
E-ISSN1079-7114
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