Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties
Author
dc.contributor.author
Menéndez Proupin, Eduardo
Author
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Orellana, W.
Admission date
dc.date.accessioned
2016-01-12T15:09:29Z
Available date
dc.date.available
2016-01-12T15:09:29Z
Publication date
dc.date.issued
2015
Cita de ítem
dc.identifier.citation
Physica Status Solidi (B) Volume 252, Issue 12, December 2015
en_US
Identifier
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DOI: 10.1002/pssb.201570375
Identifier
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https://repositorio.uchile.cl/handle/2250/136396
General note
dc.description
Artículo de publicación ISI
en_US
Abstract
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The 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 Tevacancy 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.
en_US
Patrocinador
dc.description.sponsorship
FONDECYT
1130437
CONICYT-PIA under Grant Anillo
ACT-1107