A new type of charged defect in amorphous chalcogenides

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dc.creatorSimdyankin, S. I.
dc.creatorNiehaus, T. A.
dc.creatorNatarajan, G.
dc.creatorFrauenheim, Th.
dc.creatorElliott, S. R.
dc.date2004-09-17
dc.date.accessioned2026-07-07T03:00:52Z
dc.date.available2026-07-07T03:00:52Z
dc.descriptionWe report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--[S3]+, consisting of a four-fold coordinated arsenic site in a seesaw configuration and a three-fold coordinated sulfur site in a planar trigonal configuration, was found in several models. The valence-alternation pairs S3+-S1- are converted into [As4]--[S3]+ pairs under HOMO-to-LUMO electronic excitation. This structural transformation is accompanied by a decrease in the size of the HOMO-LUMO band gap, which suggests that such transformations could contribute to photo-darkening in these materials.
dc.description5 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0409441
dc.identifierhttp://arxiv.org/abs/cond-mat/0409441
dc.identifierPhys. Rev. Lett. 94, 086401 (2005)
dc.identifierdoi:10.1103/PhysRevLett.94.086401
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/24886
dc.subjectMaterials Science
dc.subjectDisordered Systems and Neural Networks
dc.titleA new type of charged defect in amorphous chalcogenides
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