| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7958487 | Computational Materials Science | 2016 | 7 Pages |
Abstract
Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite (TeCd) in CdTe are addressed within the DFTÂ +Â GW formalism. We find that (TeCd) induces a (+2/0) deep level at 0.99Â 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 â¼1.1Â 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.
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin,