Special quasirandom structures for binary/ternary group IV random alloys

Chroneos, A.; Jiang, C.; Grimes, R. W. and Schwingenschlögl, U. (2010). Special quasirandom structures for binary/ternary group IV random alloys. Chemical Physics Letters, 493(1-3) pp. 97–102.

DOI: https://doi.org/10.1016/j.cplett.2010.04.068

URL: http://www.sciencedirect.com/science/article/pii/S...


Simulation of defect interactions in binary/ternary group IV semiconductor alloys at the density functional theory level is difficult due to the random distribution of the constituent atoms. The special quasirandom structures approach is a computationally efficient way to describe the random nature. We systematically study the efficacy of the methodology and generate a number of special quasirandom cells for future use. In order to demonstrate the applicability of the technique, the electronic structures of E centers in Si1-xGex and Si1-x-yGexSny alloys are discussed for a range of nearest neighbor environments.

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