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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...

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Autores principales: Wang, Weidong, Yang, Chenguang, Bai, Liwen, Li, Minglin, Li, Weibing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
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.
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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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