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 original | Inglés |
---|---|
Páginas (desde-hasta) | 176-182 |
Número de páginas | 7 |
Publicación | Computational Materials Science |
Volumen | 125 |
DOI | |
Estado | Publicada - 1 dic. 2016 |
Áreas temáticas de ASJC Scopus
- Ciencia de la Computación General
- Química General
- Ciencia de los Materiales General
- Mecánica de materiales
- Física y Astronomía General
- Matemática computacional