InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory

[Image: see text] The atomic structure and electronic properties of the InP and Al(0.5)In(0.5)P(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For In...

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Autores principales: Ruiz Alvarado, Isaac Azahel, Karmo, Marsel, Runge, Erich, Schmidt, Wolf Gero
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7948233/
https://www.ncbi.nlm.nih.gov/pubmed/33718720
http://dx.doi.org/10.1021/acsomega.0c06019
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author Ruiz Alvarado, Isaac Azahel
Karmo, Marsel
Runge, Erich
Schmidt, Wolf Gero
author_facet Ruiz Alvarado, Isaac Azahel
Karmo, Marsel
Runge, Erich
Schmidt, Wolf Gero
author_sort Ruiz Alvarado, Isaac Azahel
collection PubMed
description [Image: see text] The atomic structure and electronic properties of the InP and Al(0.5)In(0.5)P(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For InP, the top In–P dimer is the most favored adsorption site, while it is the second-layer Al–Al dimer for AlInP. The energetically favored adsorption sites yield group III–O bond-related states in the energy region of the bulk band gap, which may act as recombination centers. Consistently, the In p state density around the conduction edge is found to be reduced upon oxidation.
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spelling pubmed-79482332021-03-12 InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory Ruiz Alvarado, Isaac Azahel Karmo, Marsel Runge, Erich Schmidt, Wolf Gero ACS Omega [Image: see text] The atomic structure and electronic properties of the InP and Al(0.5)In(0.5)P(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For InP, the top In–P dimer is the most favored adsorption site, while it is the second-layer Al–Al dimer for AlInP. The energetically favored adsorption sites yield group III–O bond-related states in the energy region of the bulk band gap, which may act as recombination centers. Consistently, the In p state density around the conduction edge is found to be reduced upon oxidation. American Chemical Society 2021-02-25 /pmc/articles/PMC7948233/ /pubmed/33718720 http://dx.doi.org/10.1021/acsomega.0c06019 Text en © 2021 The Authors. Published by American Chemical Society This is an open access article published under an ACS AuthorChoice License (https://creativecommons.org/licenses/by-nc-nd/4.0/) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Ruiz Alvarado, Isaac Azahel
Karmo, Marsel
Runge, Erich
Schmidt, Wolf Gero
InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
title InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
title_full InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
title_fullStr InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
title_full_unstemmed InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
title_short InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
title_sort inp and alinp(001)(2 × 4) surface oxidation from density functional theory
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7948233/
https://www.ncbi.nlm.nih.gov/pubmed/33718720
http://dx.doi.org/10.1021/acsomega.0c06019
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