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

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

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)176-182
Number of pages7
JournalComputational Materials Science
Publication statusPublished - 1 Dec 2016


  • Carrier recombination
  • CdTe
  • DFT + GW
  • Gap state
  • Te antisite

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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