Ab initio study of the electronic and optical properties of Ag3AuS2 polymorphs

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dc.contributor.authorShah, Syed Sarmad Ali
dc.contributor.authorKhan, Afzal
dc.contributor.authorKhan, Shah Haidar
dc.contributor.authorMuhammad, Nisar
dc.contributor.authorKhan, Saleem Ayaz
dc.contributor.authorAshiq, M. Gulbahar
dc.contributor.authorMurtaza, G.
dc.date.accessioned2021-11-01T11:00:33Z
dc.date.available2021-11-01T11:00:33Z
dc.date.issued2017
dc.description.abstract-translatedNatural and synthetic uytenbogaardtite (Ag3AuS2) polymorphs have been studied for their structural, compositional and thermodynamic properties. We investigated their electronic and optical properties for the first time using density functional theory. These calculations are based on the full potential linearized augmented plane wave method using the modified Becke-Johnson potential. Our calculations reveal that Ag3AuS2 is a direct band gap semiconductor exhibiting three crystal phases, cubic, trigonal and triclinic. The calculated band gaps for cubic, trigonal and triclinic phases are 1.15, 2.15 and 1.73 eV, respectively. The band gaps of the Ag3AuS2 polymorphs in the near infrared and visible region highlight the importance of these polymorphs for optoelectronic applications such as resistive switches, low-loss optical fibers, thin-film solar cells and thin-film photovoltaic devices. Furthermore, our calculations show that the electronic and optical properties of Ag3AuS2 are crystal phase dependent.en
dc.format9 s.cs
dc.format.mimetypeapplication/pdf
dc.identifier.citationSHAH, SSA. KHAN, A. KHAN, SH. MUHAMMAD, N. KHAN, SA. ASHIQ, MG. MURTAZA, G. Ab initio study of the electronic and optical properties of Ag3AuS2 polymorphs. Materials Research Express, 2017, roč. 4, č. 8, s. nestránkováno. ISSN: 2053-1591cs
dc.identifier.document-number408512100001
dc.identifier.doi10.1088/2053-1591/aa817a
dc.identifier.issn2053-1591
dc.identifier.obd43933220
dc.identifier.uri2-s2.0-85029181258
dc.identifier.urihttp://hdl.handle.net/11025/45611
dc.language.isoenen
dc.project.IDEF15_003/0000358/Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitamics
dc.publisherIOP Publishingen
dc.relation.ispartofseriesMaterials Research Expressen
dc.rightsPlný text není přístupný.cs
dc.rights© 2017 IOP Publishing Lten
dc.rights.accessclosedAccessen
dc.subject.translateduytenbogaardtiteen
dc.subject.translatedband gapen
dc.subject.translatedoptical propertiesen
dc.titleAb initio study of the electronic and optical properties of Ag3AuS2 polymorphsen
dc.typečlánekcs
dc.typearticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen

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