First-principles DFT + GW study of the Te antisite in CdTe
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Date
2016-12
Profesor/a GuÃa
Facultad/escuela
Idioma
en
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Nombre de Curso
item.page.dc.rights
Atribución-NoComercial-CompartirIgual 4.0 Internacional (CC BY-NC-SA 4.0)
item.page.dc.rights
https://creativecommons.org/licenses/by-nc-sa/4.0/deed.es
Abstract
Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite (TeCd) in CdTe are addressed within the DFT + GW formalism. We find that (TeCd) induces a (+2/0) deep level at 0.99 eV above the valence band maximum, exhibiting a negative-U effect. Moreover, the calculated zero-phonon line for the excited state of (TeCd)0 corresponds closely with the ∼1.1 eV band, visible in both luminescence and absorption experiments. Our results differ from previous theoretical studies, mainly due to the well-known band gap error and the incorrect position of the band edges predicted by standard DFT calculations. © 2016 Elsevier B.V.
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Indexación: Scopus
Keywords
Carrier recombination, CdTe, DFT + GW, Gap state, Te antisite
Citation
DOI
10.1016/j.commatsci.2016.08.044