Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)

被引：50
作者：
Hedstroem, Magnus
Schindlmayr, Arno
Schwarz, Guenther
Scheffler, Matthias
机构：
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[2] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany
来源：
PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 22期
关键词：
D O I：
10.1103/PhysRevLett.97.226401
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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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页数：4
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