Influence of copper on the electronic properties of amorphous chalcogenides

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dc.creatorSimdyankin, S. I.
dc.creatorElstner, M.
dc.creatorNiehaus, T. A.
dc.creatorFrauenheim, Th.
dc.creatorElliott, S. R.
dc.date2005-04-08
dc.date.accessioned2026-07-07T03:04:38Z
dc.date.available2026-07-07T03:04:38Z
dc.descriptionWe have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold near-linear and four-fold square-planar configurations, which apparently correspond to Cu(I) and Cu(II) oxidation states. The number of overcoordinated atoms, both arsenic and sulfur, grows with increasing concentration of copper. Overcoordinated sulfur is found in trigonal planar configuration, and overcoordinated (four-fold) arsenic is in tetrahedral configuration. Addition of copper suppresses the localization of lone-pair electrons on chalcogen atoms, and localized states at the top of the valence band are due to Cu 3d orbitals. Evidently, these additional Cu states, which are positioned at the same energies as the states due to ([As4]-)-([S_3]+) pairs, are responsible for masking photodarkening in Cu chalcogenides.
dc.identifierhttps://arxiv.org/abs/cond-mat/0504207
dc.identifierhttp://arxiv.org/abs/cond-mat/0504207
dc.identifierPhys. Rev. B 72, 020202(R) (2005)
dc.identifierdoi:10.1103/PhysRevB.72.020202
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/26163
dc.subjectDisordered Systems and Neural Networks
dc.subjectMaterials Science
dc.titleInfluence of copper on the electronic properties of amorphous chalcogenides
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