First-principles DFT + GW study of the Te antisite in CdTe

Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin

Resultado de la investigación: Article

10 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)176-182
Número de páginas7
PublicaciónComputational Materials Science
Volumen125
DOI
EstadoPublished - 1 dic 2016

Huella dactilar

CdTe
First-principles
Discrete Fourier transforms
Tellurium
Valence bands
DFT Calculations
Excited states
Luminescence
Energy gap
Quasiparticles
Excited States
Band Gap
Phonon
Defects
energy of formation
Absorption
tellurium
Charge
Line
Experiments

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Citar esto

Flores, Mauricio A. ; Orellana, Walter ; Menéndez-Proupin, Eduardo. / First-principles DFT + GW study of the Te antisite in CdTe. En: Computational Materials Science. 2016 ; Vol. 125. pp. 176-182.
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First-principles DFT + GW study of the Te antisite in CdTe. / Flores, Mauricio A.; Orellana, Walter; Menéndez-Proupin, Eduardo.

En: Computational Materials Science, Vol. 125, 01.12.2016, p. 176-182.

Resultado de la investigación: Article

TY - JOUR

T1 - First-principles DFT + GW study of the Te antisite in CdTe

AU - Flores, Mauricio A.

AU - Orellana, Walter

AU - Menéndez-Proupin, Eduardo

PY - 2016/12/1

Y1 - 2016/12/1

N2 - 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.

AB - 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.

KW - Carrier recombination

KW - CdTe

KW - DFT + GW

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