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Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study
Element doping is a universal way to improve the electronic and optical properties of two-dimensional (2D) materials. Here, we investigate the influence of group−ⅣA element (C, Si, Ge, Sn, and Pb) doping on the electronic and optical properties of the ZnS monolayer with a tetragonal phase by using f...
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/PMC9655838/ https://www.ncbi.nlm.nih.gov/pubmed/36364673 http://dx.doi.org/10.3390/nano12213898 |
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author | Liu, Bin Su, Wan-Sheng Wu, Bi-Ru |
author_facet | Liu, Bin Su, Wan-Sheng Wu, Bi-Ru |
author_sort | Liu, Bin |
collection | PubMed |
description | Element doping is a universal way to improve the electronic and optical properties of two-dimensional (2D) materials. Here, we investigate the influence of group−ⅣA element (C, Si, Ge, Sn, and Pb) doping on the electronic and optical properties of the ZnS monolayer with a tetragonal phase by using first-principles calculations. The results indicate that the doping atoms tend to form tetrahedral structures with neighboring S atoms. In these doped models, the formation energies are all negative, indicating that the formation processes of the doped models will release energy. The formation energy is smallest for C−doped ZnS and gradually increases with the metallicity of the doping element. The doped ZnS monolayer retains a direct band gap, with this band gap changing little in other element doping cases. Moreover, intermediate states are observed that are induced by the sp(3) hybridization from the doping atoms and S atoms. Such intermediate states expand the optical absorption range into the visible spectrum. Our findings provide an in-depth understanding of the electronic and optical properties of the ZnS monolayer and the associated doping structures, which is helpful for application in optoelectronic devices. |
format | Online Article Text |
id | pubmed-9655838 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-96558382022-11-15 Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study Liu, Bin Su, Wan-Sheng Wu, Bi-Ru Nanomaterials (Basel) Article Element doping is a universal way to improve the electronic and optical properties of two-dimensional (2D) materials. Here, we investigate the influence of group−ⅣA element (C, Si, Ge, Sn, and Pb) doping on the electronic and optical properties of the ZnS monolayer with a tetragonal phase by using first-principles calculations. The results indicate that the doping atoms tend to form tetrahedral structures with neighboring S atoms. In these doped models, the formation energies are all negative, indicating that the formation processes of the doped models will release energy. The formation energy is smallest for C−doped ZnS and gradually increases with the metallicity of the doping element. The doped ZnS monolayer retains a direct band gap, with this band gap changing little in other element doping cases. Moreover, intermediate states are observed that are induced by the sp(3) hybridization from the doping atoms and S atoms. Such intermediate states expand the optical absorption range into the visible spectrum. Our findings provide an in-depth understanding of the electronic and optical properties of the ZnS monolayer and the associated doping structures, which is helpful for application in optoelectronic devices. MDPI 2022-11-04 /pmc/articles/PMC9655838/ /pubmed/36364673 http://dx.doi.org/10.3390/nano12213898 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 Liu, Bin Su, Wan-Sheng Wu, Bi-Ru Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study |
title | Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study |
title_full | Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study |
title_fullStr | Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study |
title_full_unstemmed | Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study |
title_short | Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study |
title_sort | influence of group-iva doping on electronic and optical properties of zns monolayer: a first-principles study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9655838/ https://www.ncbi.nlm.nih.gov/pubmed/36364673 http://dx.doi.org/10.3390/nano12213898 |
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