Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)
Open Access
- 28 November 2006
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 97 (22), 226401
- https://doi.org/10.1103/physrevlett.97.226401
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.Comment: 4 pages including 1 figure, RevTeKeywords
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