E centers in ternary Si1-x-yGexSny random alloys

Chroneos, A.; Jiang, C.; Grimes, R. W.; Schwingenschlögl, U.; Bracht, H.
September 2009
Applied Physics Letters;9/14/2009, Vol. 95 Issue 11, p112101
Academic Journal
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 Si0.375Ge0.5Sn0.125 alloy. The local environments are described by 32-atom special quasirandom structures that represent random Si1-x-yGexSny alloys. It is predicted that the nearest-neighbor environment will exert a strong influence on the stability of E centers in ternary Si0.375Ge0.5Sn0.125.


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