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dc.contributor.authorGonzales-Ormeño, Pablo G.
dc.contributor.authorMendoza, Miguel A.
dc.contributor.authorSchön, Cláudio G.
dc.date.accessioned2022-03-04T12:17:45Z
dc.date.available2022-03-04T12:17:45Z
dc.date.issued2022-06-01
dc.identifier.doi10.1016/j.mtcomm.2022.103200
dc.identifier.urihttp://hdl.handle.net/10757/659240
dc.descriptionEl texto completo de este trabajo no está disponible en el Repositorio Académico UPC por restricciones de la casa editorial donde ha sido publicado.es_PE
dc.description.abstractThe electronic structure, band structure and optical properties of compounds GaAs(1−x)Mx (M = Fe,Cu), for x=0.25, 0.75, and 1 are discussed via Full-potential linearized augmented plane wave calculations. An increase in absorption in the visible spectrum is observed for all compounds, which, however, is associated with an increasingly metallic character as the metal concentration increases, to the point that compound GaFe is an indirect degenerate semiconductor. The addition of Fe and Cu to the compound decreases its stability, as demonstrated by the formation enthalpies, which become progressively more positive as the content in As is decreased. The calculations were performed using both the PBE and PBEsol exchange correlation potentials and the TB-mBJ method was used to verify the band structure obtained.es_PE
dc.description.sponsorshipConsejo Nacional de Ciencia, Tecnología e Innovación Tecnológicaes_PE
dc.formatapplication/htmles_PE
dc.language.isoenges_PE
dc.publisherElsevier Ltdes_PE
dc.relation.urlhttps://www.sciencedirect.com/science/article/abs/pii/S2352492822000769es_PE
dc.rightsinfo:eu-repo/semantics/embargoedAccesses_PE
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/*
dc.sourceUniversidad Peruana de Ciencias Aplicadas (UPC)es_PE
dc.sourceRepositorio Académico - UPCes_PE
dc.subjectEnthalpy of formationes_PE
dc.subjectFP-LAPWes_PE
dc.subjectGaAses_PE
dc.subjectOptical propertieses_PE
dc.titleThermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principleses_PE
dc.typeinfo:eu-repo/semantics/articlees_PE
dc.identifier.eissn23524928
dc.identifier.journalMaterials Today Communicationses_PE
dc.description.peerreviewRevisón por pareses_PE
dc.identifier.eid2-s2.0-85124457725
dc.identifier.scopusidSCOPUS_ID:85124457725
dc.identifier.piiS2352492822000769
dc.source.journaltitleMaterials Today Communications
dc.source.volume31
dc.identifier.isni0000 0001 2196 144X


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