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First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain
Monolayer molybdenum disulfide (MoS(2)) has obtained much attention recently and is expected to be widely used in flexible electronic devices. Due to inevitable bending in flexible electronic devices, the structural and electronic properties would be influenced by tensile strains. Based on the densi...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5853706/ https://www.ncbi.nlm.nih.gov/pubmed/29382182 http://dx.doi.org/10.3390/nano8020074 |
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author | Wang, Weidong Yang, Chenguang Bai, Liwen Li, Minglin Li, Weibing |
author_facet | Wang, Weidong Yang, Chenguang Bai, Liwen Li, Minglin Li, Weibing |
author_sort | Wang, Weidong |
collection | PubMed |
description | Monolayer molybdenum disulfide (MoS(2)) has obtained much attention recently and is expected to be widely used in flexible electronic devices. Due to inevitable bending in flexible electronic devices, the structural and electronic properties would be influenced by tensile strains. Based on the density functional theory (DFT), the structural and electronic properties of monolayer MoS(2) with a sulfur (S)-vacancy is investigated by using first-principles calculations under uniaxial tensile strain loading. According to the calculations of vacancy formation energy, two types of S-vacancies, including one-sulfur and two-sulfur vacancies, are discussed in this paper. Structural analysis results indicate that the existence of S-vacancies will lead to a slightly inward relaxation of the structure, which is also verified by exploring the change of charge density of the Mo layer and the decrease of Young’s modulus, as well as the ultimate strength of monolayer MoS(2). Through uniaxial tensile strain loading, the simulation results show that the band gap of monolayer MoS(2) decreases with increased strain despite the sulfur vacancy type and the uniaxial tensile orientation. Based on the electronic analysis, the band gap change can be attributed to the π bond-like interaction between the interlayers, which is very sensitive to the tensile strain. In addition, the strain-induced density of states (DOS) of the Mo-d orbital and the S-p orbital are analyzed to explain the strain effect on the band gap. |
format | Online Article Text |
id | pubmed-5853706 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-58537062018-03-16 First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain Wang, Weidong Yang, Chenguang Bai, Liwen Li, Minglin Li, Weibing Nanomaterials (Basel) Article Monolayer molybdenum disulfide (MoS(2)) has obtained much attention recently and is expected to be widely used in flexible electronic devices. Due to inevitable bending in flexible electronic devices, the structural and electronic properties would be influenced by tensile strains. Based on the density functional theory (DFT), the structural and electronic properties of monolayer MoS(2) with a sulfur (S)-vacancy is investigated by using first-principles calculations under uniaxial tensile strain loading. According to the calculations of vacancy formation energy, two types of S-vacancies, including one-sulfur and two-sulfur vacancies, are discussed in this paper. Structural analysis results indicate that the existence of S-vacancies will lead to a slightly inward relaxation of the structure, which is also verified by exploring the change of charge density of the Mo layer and the decrease of Young’s modulus, as well as the ultimate strength of monolayer MoS(2). Through uniaxial tensile strain loading, the simulation results show that the band gap of monolayer MoS(2) decreases with increased strain despite the sulfur vacancy type and the uniaxial tensile orientation. Based on the electronic analysis, the band gap change can be attributed to the π bond-like interaction between the interlayers, which is very sensitive to the tensile strain. In addition, the strain-induced density of states (DOS) of the Mo-d orbital and the S-p orbital are analyzed to explain the strain effect on the band gap. MDPI 2018-01-29 /pmc/articles/PMC5853706/ /pubmed/29382182 http://dx.doi.org/10.3390/nano8020074 Text en © 2018 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Wang, Weidong Yang, Chenguang Bai, Liwen Li, Minglin Li, Weibing First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain |
title | First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain |
title_full | First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain |
title_fullStr | First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain |
title_full_unstemmed | First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain |
title_short | First-Principles Study on the Structural and Electronic Properties of Monolayer MoS(2) with S-Vacancy under Uniaxial Tensile Strain |
title_sort | first-principles study on the structural and electronic properties of monolayer mos(2) with s-vacancy under uniaxial tensile strain |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5853706/ https://www.ncbi.nlm.nih.gov/pubmed/29382182 http://dx.doi.org/10.3390/nano8020074 |
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