Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties

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dc.contributor.authorMenéndez-Proupin, E.
dc.contributor.authorOrellana, W.
dc.date.accessioned2023-02-14T14:41:00Z
dc.date.available2023-02-14T14:41:00Z
dc.date.issued2015-12
dc.descriptionIndexación: Scopuses
dc.description.abstractThe quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell calculation is not suitable to model the band structure of the isolated Te vacancy. This problem can be solved with a larger 216-atoms supercell, where the band structure of the defect seems to be a perturbation of that of the perfect crystal. It is interesting to note that the Te-vacancy formation energy calculated with both supercell sizes are close in energy, which is attributed to error cancelation. We also show that the interplay between supercell size effects and the band gap underestimation of the generalized gradient approximation strongly influences the predicted symmetry of some charge states. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.es
dc.description.urihttps://onlinelibrary-wiley-com.recursosbiblioteca.unab.cl/doi/10.1002/pssb.201552357
dc.identifier.doi10.1002/pssb.201552357
dc.identifier.issn0370-1972
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/46821
dc.language.isoenes
dc.publisherWiley-VCH Verlages
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectCdTees
dc.subjectDefectses
dc.subjectElectronic propertieses
dc.subjectVacancieses
dc.titleTellurium vacancy in cadmium telluride revisited: Size effects in the electronic propertieses
dc.typeArtículoes
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Physica Status Solidi (B) Basic Research Volume 252, Issue 12, Pages 2649 - 26561 December 2015
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