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Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces
Surface defects are usually associated with the formation of other forms of expansion defects in crystals, which have an impact on the crystals’ growth quality and optical properties. Thereby, the structure, stability, and electronic structure of the hydrogen and oxygen vacancy defects (V(H) and V(O...
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/PMC9785294/ https://www.ncbi.nlm.nih.gov/pubmed/36558145 http://dx.doi.org/10.3390/molecules27249014 |
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author | Zhao, Xiaoji Li, Yanlu Zhao, Xian |
author_facet | Zhao, Xiaoji Li, Yanlu Zhao, Xian |
author_sort | Zhao, Xiaoji |
collection | PubMed |
description | Surface defects are usually associated with the formation of other forms of expansion defects in crystals, which have an impact on the crystals’ growth quality and optical properties. Thereby, the structure, stability, and electronic structure of the hydrogen and oxygen vacancy defects (V(H) and V(O)) on the (100) and (101) growth surfaces of KDP crystals were studied by using density functional theory. The effects of acidic and alkaline environments on the structure and properties of surface defects were also discussed. It has been found that the considered vacancy defects have different properties on the (100) and (101) surfaces, especially those that have been reported in the bulk KDP crystals. The (100) surface has a strong tolerance for surface V(H) and V(O) defects, while the V(O) defect causes a large lattice relaxation on the (101) surface and introduces a deep defect level in the band gap, which damages the optical properties of KDP crystals. In addition, the results show that the acidic environment is conducive to the repair of the V(H) defects on the surface and can eliminate the defect states introduced by the surface V(O) defects, which is conducive to improving the quality of the crystal surface and reducing the defect density. Our study opens up a new way to understand the structure and properties of surface defects in KDP crystals, which are different from the bulk phase, and also provides a theoretical basis for experimentally regulating the surface defects in KDP crystals through an acidic environment. |
format | Online Article Text |
id | pubmed-9785294 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-97852942022-12-24 Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces Zhao, Xiaoji Li, Yanlu Zhao, Xian Molecules Article Surface defects are usually associated with the formation of other forms of expansion defects in crystals, which have an impact on the crystals’ growth quality and optical properties. Thereby, the structure, stability, and electronic structure of the hydrogen and oxygen vacancy defects (V(H) and V(O)) on the (100) and (101) growth surfaces of KDP crystals were studied by using density functional theory. The effects of acidic and alkaline environments on the structure and properties of surface defects were also discussed. It has been found that the considered vacancy defects have different properties on the (100) and (101) surfaces, especially those that have been reported in the bulk KDP crystals. The (100) surface has a strong tolerance for surface V(H) and V(O) defects, while the V(O) defect causes a large lattice relaxation on the (101) surface and introduces a deep defect level in the band gap, which damages the optical properties of KDP crystals. In addition, the results show that the acidic environment is conducive to the repair of the V(H) defects on the surface and can eliminate the defect states introduced by the surface V(O) defects, which is conducive to improving the quality of the crystal surface and reducing the defect density. Our study opens up a new way to understand the structure and properties of surface defects in KDP crystals, which are different from the bulk phase, and also provides a theoretical basis for experimentally regulating the surface defects in KDP crystals through an acidic environment. MDPI 2022-12-17 /pmc/articles/PMC9785294/ /pubmed/36558145 http://dx.doi.org/10.3390/molecules27249014 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 Zhao, Xiaoji Li, Yanlu Zhao, Xian Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces |
title | Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces |
title_full | Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces |
title_fullStr | Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces |
title_full_unstemmed | Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces |
title_short | Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces |
title_sort | density functional theory study of the point defects on kdp (100) and (101) surfaces |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9785294/ https://www.ncbi.nlm.nih.gov/pubmed/36558145 http://dx.doi.org/10.3390/molecules27249014 |
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