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Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc
The structural, electronic and optical properties of stressed MgO–ZnO nanocomposite alloys with concentrations of Zn and Mg varying from 0.125 to 0.875 were studied using ab initio simulations. Two crystal structures are considered for the initial MgO–ZnO alloys: the rocksalt Mg [Formula: see text]...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9565919/ https://www.ncbi.nlm.nih.gov/pubmed/36234537 http://dx.doi.org/10.3390/nano12193408 |
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author | Lin, Yin-Pai Piskunov, Sergei Trinkler, Laima Chou, Mitch Ming-Chi Chang, Liuwen |
author_facet | Lin, Yin-Pai Piskunov, Sergei Trinkler, Laima Chou, Mitch Ming-Chi Chang, Liuwen |
author_sort | Lin, Yin-Pai |
collection | PubMed |
description | The structural, electronic and optical properties of stressed MgO–ZnO nanocomposite alloys with concentrations of Zn and Mg varying from 0.125 to 0.875 were studied using ab initio simulations. Two crystal structures are considered for the initial MgO–ZnO alloys: the rocksalt Mg [Formula: see text] Zn [Formula: see text] O and wurtzite Zn [Formula: see text] Mg [Formula: see text] O phases. For rocksalt Mg [Formula: see text] Zn [Formula: see text] O, the optimized structures are stable at pressures below 10 GPa. The larger the Mg concentration and pressure, the wider the [Formula: see text] of the rocksalt phase. In contrast, the optimal geometries of wurtzite Zn [Formula: see text] Mg [Formula: see text] O reveal a diversity of possibilities, including rocksalt, wurtzite and mixed phases. These effects lead to the fact that the optical properties of wurtzite Zn [Formula: see text] Mg [Formula: see text] O not only demonstrate the properties of the wurtzite phase but also indicate the optical features of the rocksalt phase. In addition, mixed phases of Zn [Formula: see text] Mg [Formula: see text] O simultaneously provide the characteristics of both wurtzite and rocksalt phases with the same structures in different dielectric matrices. |
format | Online Article Text |
id | pubmed-9565919 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-95659192022-10-15 Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc Lin, Yin-Pai Piskunov, Sergei Trinkler, Laima Chou, Mitch Ming-Chi Chang, Liuwen Nanomaterials (Basel) Article The structural, electronic and optical properties of stressed MgO–ZnO nanocomposite alloys with concentrations of Zn and Mg varying from 0.125 to 0.875 were studied using ab initio simulations. Two crystal structures are considered for the initial MgO–ZnO alloys: the rocksalt Mg [Formula: see text] Zn [Formula: see text] O and wurtzite Zn [Formula: see text] Mg [Formula: see text] O phases. For rocksalt Mg [Formula: see text] Zn [Formula: see text] O, the optimized structures are stable at pressures below 10 GPa. The larger the Mg concentration and pressure, the wider the [Formula: see text] of the rocksalt phase. In contrast, the optimal geometries of wurtzite Zn [Formula: see text] Mg [Formula: see text] O reveal a diversity of possibilities, including rocksalt, wurtzite and mixed phases. These effects lead to the fact that the optical properties of wurtzite Zn [Formula: see text] Mg [Formula: see text] O not only demonstrate the properties of the wurtzite phase but also indicate the optical features of the rocksalt phase. In addition, mixed phases of Zn [Formula: see text] Mg [Formula: see text] O simultaneously provide the characteristics of both wurtzite and rocksalt phases with the same structures in different dielectric matrices. MDPI 2022-09-28 /pmc/articles/PMC9565919/ /pubmed/36234537 http://dx.doi.org/10.3390/nano12193408 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Lin, Yin-Pai Piskunov, Sergei Trinkler, Laima Chou, Mitch Ming-Chi Chang, Liuwen Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc |
title | Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc |
title_full | Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc |
title_fullStr | Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc |
title_full_unstemmed | Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc |
title_short | Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc |
title_sort | influence of stress on electronic and optical properties of rocksalt and wurtzite mgo–zno nanocomposites with varying concentrations of magnesium and zinc |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9565919/ https://www.ncbi.nlm.nih.gov/pubmed/36234537 http://dx.doi.org/10.3390/nano12193408 |
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