Tellurium vacancy in cadmium telluride revisited: size effects in the electronic properties

TL;DR

This study investigates the electronic properties of tellurium vacancies in cadmium telluride using first principles calculations, emphasizing the importance of supercell size for accurate modeling of defect states.

Contribution

It demonstrates that larger supercells are necessary for accurate band structure modeling of Te vacancies in CdTe, highlighting size effects and correction methods.

Findings

64-atom supercells are insufficient for defect band structure modeling.

216-atom supercells provide a more accurate representation of isolated vacancies.

Supercell size and band gap underestimation significantly affect defect state symmetry.

Abstract

The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell calculation is not suitable to model the band structure of the isolated Te vacancy. This problem can be solved with a larger 216-atoms supercell, where the band structure of the defect seems to be a perturbation of that of the perfect crystal. It is interesting to note that the Te-vacancy formation energy calculated with both supercell sizes are close in energy, which is attributed to error cancelation. We also show that the interplay between supercell size effects and the band gap underestimation of the generalized gradient approximation strongly influences the predicted symmetry of some charge states.