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Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation

The strain-controlled structural, electronic, and optical characteristics of monolayer β-AuSe are systematically studied using first-principles calculations in this paper. For the strain-free monolayer β-AuSe, the structure is dynamically stable and maintains good stability at room temperature. It b...

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Autores principales: Chen, Qing-Yuan, Zhao, Bo-Run, Zhao, Yi-Fen, Yang, Hai, Xiong, Kai, He, Yao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9031954/
https://www.ncbi.nlm.nih.gov/pubmed/35457976
http://dx.doi.org/10.3390/nano12081272
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author Chen, Qing-Yuan
Zhao, Bo-Run
Zhao, Yi-Fen
Yang, Hai
Xiong, Kai
He, Yao
author_facet Chen, Qing-Yuan
Zhao, Bo-Run
Zhao, Yi-Fen
Yang, Hai
Xiong, Kai
He, Yao
author_sort Chen, Qing-Yuan
collection PubMed
description The strain-controlled structural, electronic, and optical characteristics of monolayer β-AuSe are systematically studied using first-principles calculations in this paper. For the strain-free monolayer β-AuSe, the structure is dynamically stable and maintains good stability at room temperature. It belongs to the indirect band gap semiconductor, and its valence band maximum (VBM) and conduction band minimum (CBM) consist of hybrid Au-d and Se-p electrons. Au–Se is a partial ionic bond and a partial polarized covalent bond. Meanwhile, lone-pair electrons exist around Se and are located between different layers. Moreover, its optical properties are anisotropic. As for the strained monolayer β-AuSe, it is susceptible to deformation by uniaxial tensile strain. It remains the semiconductor when applying different strains within an extensive range; however, only the biaxial compressive strain is beyond −12%, leading to a semiconductor–semimetal transition. Furthermore, it can maintain relatively stable optical properties under a high strain rate, whereas the change in optical properties is unpredictable when applying different strains. Finally, we suggest that the excellent carrier transport properties of the strain-free monolayer β-AuSe and the stable electronic properties of the strained monolayer β-AuSe originate from the p–d hybridization effect. Therefore, we predict that monolayer β-AuSe is a promising flexible semiconductive photoelectric material in the high-efficiency nano-electronic and nano-optoelectronic fields.
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spelling pubmed-90319542022-04-23 Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation Chen, Qing-Yuan Zhao, Bo-Run Zhao, Yi-Fen Yang, Hai Xiong, Kai He, Yao Nanomaterials (Basel) Article The strain-controlled structural, electronic, and optical characteristics of monolayer β-AuSe are systematically studied using first-principles calculations in this paper. For the strain-free monolayer β-AuSe, the structure is dynamically stable and maintains good stability at room temperature. It belongs to the indirect band gap semiconductor, and its valence band maximum (VBM) and conduction band minimum (CBM) consist of hybrid Au-d and Se-p electrons. Au–Se is a partial ionic bond and a partial polarized covalent bond. Meanwhile, lone-pair electrons exist around Se and are located between different layers. Moreover, its optical properties are anisotropic. As for the strained monolayer β-AuSe, it is susceptible to deformation by uniaxial tensile strain. It remains the semiconductor when applying different strains within an extensive range; however, only the biaxial compressive strain is beyond −12%, leading to a semiconductor–semimetal transition. Furthermore, it can maintain relatively stable optical properties under a high strain rate, whereas the change in optical properties is unpredictable when applying different strains. Finally, we suggest that the excellent carrier transport properties of the strain-free monolayer β-AuSe and the stable electronic properties of the strained monolayer β-AuSe originate from the p–d hybridization effect. Therefore, we predict that monolayer β-AuSe is a promising flexible semiconductive photoelectric material in the high-efficiency nano-electronic and nano-optoelectronic fields. MDPI 2022-04-08 /pmc/articles/PMC9031954/ /pubmed/35457976 http://dx.doi.org/10.3390/nano12081272 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
Chen, Qing-Yuan
Zhao, Bo-Run
Zhao, Yi-Fen
Yang, Hai
Xiong, Kai
He, Yao
Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation
title Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation
title_full Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation
title_fullStr Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation
title_full_unstemmed Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation
title_short Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation
title_sort tuning the electronic and optical properties of the novel monolayer noble-transition-metal dichalcogenides semiconductor β-ause via strain: a computational investigation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9031954/
https://www.ncbi.nlm.nih.gov/pubmed/35457976
http://dx.doi.org/10.3390/nano12081272
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