Dresden 2011 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 44: Poster Session I

HL 44.49: Poster

Tuesday, March 15, 2011, 18:00–21:00, P3

Group VII point defects in ZnSe — •Leonardo S. dos Santos, Eva Rauls, and Wolf Gero Schmidt — Theoretische Physik, Universität Paderborn, Germany

Chlorine is one of the best known n-dopants in ZnSe. A recent work [Yamamoto et al., Phys. Rev. Lett. 103, 053601 (2009)] has shown that independent ZnSe quantum wells doped with fluorine can emit indistinguishable photons, with possible applications in quantum computing. We have used Density Functional Theory calculations to study Cl and F point defects in ZnSe. The use of hybrid functionals for the treatment of electron exchange and correlation leads to significant changes in the defect formation energies, when compared to the use of local functionals. Our results for Cl-doped ZnSe show that Cl atoms are found primarily in the Se-substitutional position, and that the main compensating centers are the zinc vacancy and related complexes, in qualitative agreement with earlier results.