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

Abstract

Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite $({\text{Te}}_{\text{Cd}})$ in CdTe are addressed within the DFT$0.05cm+0.05cm$\emph{GW} formalism. We find that $({\text{Te}}_{\text{Cd}})$ 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 $({\text{Te}}_{\text{Cd}}{)}^0$ corresponds closely with the $\sim$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.

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Turbo charging time-dependent density-functional theory with Lanczos chains
• Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
• Predictive GW calculations using plane waves and pseudopotentials
• First-principles DFT+GW study of oxygen vacancies in rutile TiO2
• Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

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