Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

TL;DR

This paper introduces a new method incorporating quasiparticle corrections to improve the calculation of defect levels in semiconductors, specifically applied to anion vacancies at GaAs(110) and InP(110) surfaces, showing results that align well with experiments.

Contribution

A novel approach for calculating optical and thermodynamic defect levels in semiconductors that includes quasiparticle corrections to density-functional theory eigenvalues.

Findings

Calculated (+/0) charge-transition levels at 0.49 eV for GaAs(110) and 0.82 eV for InP(110).

Results show significant improvement over local-density approximation.

Close agreement with experimental data.

Abstract

We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at the (110) surfaces of III-V semiconductors. We find the (+/0) charge-transition level to be 0.49 eV above the surface valence-band maximum for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement over the local-density approximation and agree closely with an experimental analysis.