Special quasirandom structures for binary/ternary group IV random alloys
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractSimulation 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. © 2010 Elsevier B.V. All rights reserved.
SponsorsWe thank Z.Y. Zhu for helpful discussions. This publication was based on work supported in part by King Abdullah University of Science and Technology (KAUST). C.J. acknowledges support from the Shenghua Professorship Foundation of Central South University. Computing resources were provided by the HPC facility of Imperial College London; in this regard we particularly thank Simon Burbidge.
JournalChemical Physics Letters