First-principles DFT + GW study of the Te antisite in CdTe
arXiv:1607.06193 · doi:10.1016/j.commatsci.2016.08.044
Abstract
Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite in CdTe are addressed within the DFT\emph{GW} formalism. We find that 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 corresponds closely with the 1.1 eV band, visible in 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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