Special quasirandom structures for binary/ternary group IV random alloys

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

doi:10.1016/j.cplett.2010.04.068

Special quasirandom structures for binary/ternary group IV random alloys

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

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16 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 language	English (US)
Pages (from-to)	97-102
Number of pages	6
Journal	Chemical Physics Letters
Volume	493
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.04.068
State	Published - Jun 2010

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We 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.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.04.068

Cite this

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title = "Special quasirandom structures for binary/ternary group IV random alloys",

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. {\textcopyright} 2010 Elsevier B.V. All rights reserved.",

author = "Chroneos, {Alexander I.} and Chao Jiang and Grimes, {Robin W.} and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: We 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.",

year = "2010",

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doi = "10.1016/j.cplett.2010.04.068",

language = "English (US)",

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AU - Chroneos, Alexander I.

AU - Jiang, Chao

AU - Grimes, Robin W.

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: We 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.

PY - 2010/6

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N2 - 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.

AB - 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.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Special quasirandom structures for binary/ternary group IV random alloys

Abstract

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