Special quasirandom structures for binary/ternary group IV random alloys

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.