First-principles DFT + GW study of the Te antisite in CdTe
| dc.contributor.author | Flores, Mauricio A. | |
| dc.contributor.author | Orellana, Walterc | |
| dc.contributor.author | Menéndez-Proupin, Eduardo | |
| dc.date.accessioned | 2022-06-28T16:17:24Z | |
| dc.date.available | 2022-06-28T16:17:24Z | |
| dc.date.issued | 2016-12 | |
| dc.description | Indexación: Scopus | es |
| dc.description.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. | es |
| dc.description.uri | https://reader.elsevier.com/reader/sd/pii/S0927025616304141?token=62C5D254E4BF10ACA74896FB54CCD144C998319FD5E8B9F9106F13AB8818AC411830FB4889080AC472658DE3A78E6B05&originRegion=us-east-1&originCreation=20220628161636 | |
| dc.identifier.doi | 10.1016/j.commatsci.2016.08.044 | |
| dc.identifier.issn | 0927-0256 | |
| dc.identifier.uri | https://repositorio.unab.cl/xmlui/handle/ria/23019 | |
| dc.language.iso | en | es |
| dc.publisher | Elsevier | es |
| dc.rights.license | Atribución-NoComercial-CompartirIgual 4.0 Internacional (CC BY-NC-SA 4.0) | |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc-sa/4.0/deed.es | |
| dc.subject | Carrier recombination | es |
| dc.subject | CdTe | es |
| dc.subject | DFT + GW | es |
| dc.subject | Gap state | es |
| dc.subject | Te antisite | es |
| dc.title | First-principles DFT + GW study of the Te antisite in CdTe | es |
| dc.type | Artículo | es |
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- Computational Materials Science Volume 125, Pages 176 - 1821 December 2016
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