Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties
Cargando...
Fecha
2015-12
Autores
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Wiley-VCH Verlag
Nombre de Curso
Licencia CC
Atribución 4.0 Internacional (CC BY 4.0)
Licencia CC
https://creativecommons.org/licenses/by/4.0/deed.es
Resumen
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.
Notas
Indexación: Scopus
Palabras clave
CdTe, Defects, Electronic properties, Vacancies
Citación
DOI
10.1002/pssb.201552357