Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties

E. Menéndez-Proupin, W. Orellana

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

11 Citas (Scopus)

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.

Idioma originalInglés
Páginas (desde-hasta)2649-2656
Número de páginas8
PublicaciónPhysica Status Solidi (B) Basic Research
Volumen252
N.º12
DOI
EstadoPublicada - 1 dic. 2015

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Física de la materia condensada

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