Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties
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Date
2015-12
Authors
Profesor/a GuÃa
Facultad/escuela
Idioma
en
Journal Title
Journal ISSN
Volume Title
Publisher
Wiley-VCH Verlag
Nombre de Curso
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Atribución 4.0 Internacional (CC BY 4.0)
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https://creativecommons.org/licenses/by/4.0/deed.es
Abstract
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 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.
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Indexación: Scopus
Keywords
CdTe, Defects, Electronic properties, Vacancies
Citation
DOI
10.1002/pssb.201552357