On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study

Motivated by the research and analysis of new materials for photovoltaics and by the possibility of tailoring their optical properties for improved solar energy conversion, we have focused our attention on the (GaAs)(1−x)Ge(2x) series of alloys. We have investigated the structural properties of some...

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Detalles Bibliográficos
Autores principales: Giorgi, Giacomo, Van Schilfgaarde, Mark, Korkin, Anatoli, Yamashita, Koichi
Formato: Texto
Lenguaje:English
Publicado: Springer 2010
Materias:
Special Issue Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2893788/
https://www.ncbi.nlm.nih.gov/pubmed/20671794
http://dx.doi.org/10.1007/s11671-009-9516-2
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author Giorgi, Giacomo
Van Schilfgaarde, Mark
Korkin, Anatoli
Yamashita, Koichi
author_facet Giorgi, Giacomo
Van Schilfgaarde, Mark
Korkin, Anatoli
Yamashita, Koichi
author_sort Giorgi, Giacomo
collection PubMed
description Motivated by the research and analysis of new materials for photovoltaics and by the possibility of tailoring their optical properties for improved solar energy conversion, we have focused our attention on the (GaAs)(1−x)Ge(2x) series of alloys. We have investigated the structural properties of some (GaAs)(1−x)Ge(2x) compounds within the local-density approximation to density-functional theory, and their optical properties within the Quasiparticle Self-consistent GW approximation. The QSGW results confirm the experimental evidence of asymmetric bandgap bowing. It is explained in terms of violations of the octet rule, as well as in terms of the order–disorder phase transition.
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spelling pubmed-28937882010-07-28 On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study Giorgi, Giacomo Van Schilfgaarde, Mark Korkin, Anatoli Yamashita, Koichi Nanoscale Res Lett Special Issue Article Motivated by the research and analysis of new materials for photovoltaics and by the possibility of tailoring their optical properties for improved solar energy conversion, we have focused our attention on the (GaAs)(1−x)Ge(2x) series of alloys. We have investigated the structural properties of some (GaAs)(1−x)Ge(2x) compounds within the local-density approximation to density-functional theory, and their optical properties within the Quasiparticle Self-consistent GW approximation. The QSGW results confirm the experimental evidence of asymmetric bandgap bowing. It is explained in terms of violations of the octet rule, as well as in terms of the order–disorder phase transition. Springer 2010-01-07 /pmc/articles/PMC2893788/ /pubmed/20671794 http://dx.doi.org/10.1007/s11671-009-9516-2 Text en Copyright © 2010 The Author(s) https://creativecommons.org/licenses/by-nc/4.0/ This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
spellingShingle Special Issue Article
Giorgi, Giacomo
Van Schilfgaarde, Mark
Korkin, Anatoli
Yamashita, Koichi
On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study
title On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study
title_full On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study
title_fullStr On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study
title_full_unstemmed On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study
title_short On the Chemical Origin of the Gap Bowing in (GaAs)(1−x)Ge(2x) Alloys: A Combined DFT–QSGW Study
title_sort on the chemical origin of the gap bowing in (gaas)(1−x)ge(2x) alloys: a combined dft–qsgw study
topic Special Issue Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2893788/
https://www.ncbi.nlm.nih.gov/pubmed/20671794
http://dx.doi.org/10.1007/s11671-009-9516-2
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