Abstract
The role of oxygen doping in CdTe is addressed by first-principles calculations. Formation energies, charge transition levels, and quasiparticle defect states are calculated within the $\text{DFT}+GW$ formalism. The formation of a new defect is identified, the $({\text{O}}_{\text{Te}}{\text{-Te}}_{\text{Cd}})$ complex. This complex is energetically favored over both isovalent $({\mathrm{O}}_{\text{Te}})$ and interstitial oxygen $({\mathrm{O}}_{\text{i}})$, in the Te-rich limit. We find that the incorporation of oxygen passivates the harmful deep energy levels associated with $({\mathrm{Te}}_{\text{Cd}})$, suggesting an improvement in the efficiency of CdTe based solar cells. Substitutional $({\text{O}}_{\text{Cd}})$ is only stable in the neutral charge state and undergoes a Jahn--Teller distortion. We also investigate the diffusion profiles of interstitial oxygen and find a low-energy diffusion barrier of only 0.14 eV between two structurally distinct interstitial sites.
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