E centers in ternary Si_1-x-yGe_xSn_y random alloys

Chroneos, A.; Jiang, C.; Grimes, R. W.; Schwingenschlögl, U. and Bracht, H. (2009). E centers in ternary Si_1-x-yGe_xSn_y random alloys. Applied Physics Letters, 95(11) p. 112101.

DOI: https://doi.org/10.1063/1.3224894

Abstract

Density functional theory calculations are used to study the association of arsenic (As) atoms to lattice vacancies and the formation of As-vacancy pairs, known as E centers, in the random Si_0.375Ge_0.5Sn_0.125 alloy. The local environments are described by 32-atom special quasirandom structures that represent random Si_1-x-yGe_xSn_y alloys. It is predicted that the nearest-neighbor environment will exert a strong influence on the stability of E centers in ternary Si_0.375Ge_0.5Sn_0.125.

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