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.
Highlights
The electrical and optical properties of semiconductors depend sensitively on the electronic structure in the gap region and can be modified dramatically by the presence of native defects and impurities that introduce unwanted additional states inside the fundamental band gap
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
The results show a clear improvement over the local-density approximation and agree closely with an experimental analysis
Summary
The electrical and optical properties of semiconductors depend sensitively on the electronic structure in the gap region and can be modified dramatically by the presence of native defects and impurities that introduce unwanted additional states inside the fundamental band gap. 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.
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