First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide

By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS<sub>2</sub> (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that whe...

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Autores principales:	Chen Chong, Hongxia Liu, Shulong Wang, Kun Yang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	molybdenum disulfide (MoS<sub>2</sub>) tensile strain compressive strain energy band Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/c8ad7a3157504cfcba5d60b01a96392f
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spelling	oai:doaj.org-article:c8ad7a3157504cfcba5d60b01a96392f2021-11-25T18:32:40ZFirst-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide10.3390/nano111131272079-4991https://doaj.org/article/c8ad7a3157504cfcba5d60b01a96392f2021-11-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/3127https://doaj.org/toc/2079-4991By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS<sub>2</sub> (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that when a small strain is applied to a single-layer MoS<sub>2</sub>, its band structure changes from a direct band gap to an indirect band gap. As the strain increases, the energy band still maintains the characteristics of the indirect band gap, and the band gap shows a linear downward trend. Through further analysis of the density of states, sub-orbital density of states, thermodynamic parameters and Raman spectroscopy, it revealed the variation of single-layer MoS<sub>2</sub> with strain. This provides a theoretical basis for realizing the strain regulation of MoS<sub>2</sub>.Chen ChongHongxia LiuShulong WangKun YangMDPI AGarticlemolybdenum disulfide (MoS<sub>2</sub>)tensile straincompressive strainenergy bandChemistryQD1-999ENNanomaterials, Vol 11, Iss 3127, p 3127 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	molybdenum disulfide (MoS<sub>2</sub>) tensile strain compressive strain energy band Chemistry QD1-999
spellingShingle	molybdenum disulfide (MoS<sub>2</sub>) tensile strain compressive strain energy band Chemistry QD1-999 Chen Chong Hongxia Liu Shulong Wang Kun Yang First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide
description	By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS<sub>2</sub> (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that when a small strain is applied to a single-layer MoS<sub>2</sub>, its band structure changes from a direct band gap to an indirect band gap. As the strain increases, the energy band still maintains the characteristics of the indirect band gap, and the band gap shows a linear downward trend. Through further analysis of the density of states, sub-orbital density of states, thermodynamic parameters and Raman spectroscopy, it revealed the variation of single-layer MoS<sub>2</sub> with strain. This provides a theoretical basis for realizing the strain regulation of MoS<sub>2</sub>.
format	article
author	Chen Chong Hongxia Liu Shulong Wang Kun Yang
author_facet	Chen Chong Hongxia Liu Shulong Wang Kun Yang
author_sort	Chen Chong
title	First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide
title_short	First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide
title_full	First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide
title_fullStr	First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide
title_full_unstemmed	First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide
title_sort	first-principles study on the effect of strain on single-layer molybdenum disulfide
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/c8ad7a3157504cfcba5d60b01a96392f
work_keys_str_mv	AT chenchong firstprinciplesstudyontheeffectofstrainonsinglelayermolybdenumdisulfide AT hongxialiu firstprinciplesstudyontheeffectofstrainonsinglelayermolybdenumdisulfide AT shulongwang firstprinciplesstudyontheeffectofstrainonsinglelayermolybdenumdisulfide AT kunyang firstprinciplesstudyontheeffectofstrainonsinglelayermolybdenumdisulfide
_version_	1718411043674259456

First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide

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