Special quasirandom structures for binary/ternary group IV random alloys

Alexander I. Chroneos, Chao Jiang, Robin W. Grimes, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

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. © 2010 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)97-102
Number of pages6
JournalChemical Physics Letters
Volume493
Issue number1-3
DOIs
StatePublished - Jun 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Special quasirandom structures for binary/ternary group IV random alloys'. Together they form a unique fingerprint.

Cite this