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

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

2006-11-27

arxiv.org/abs/cond-mat/0611639v1

Phys. Rev. Lett. 97, 226401 (2006).

Physics

Condensed Matter

Materials Science

4 pages including 1 figure, RevTeX

Scientific paper

10.1103/PhysRevLett.97.226401

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.

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