Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study.
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| Title: | Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study. |
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| Authors: | Feng, Li-ping1 lpfeng@nwpu.edu.cn, Sun, Han-qing1, Li, Ao1, Su, Jie1, Zhang, Yan1, Liu, Zheng-tang1 |
| Source: | Materials Chemistry & Physics. Apr2018, Vol. 209, p146-151. 6p. |
| Subjects: | Molybdenum sulfides, Vacancies in crystals, Crystal structure, Electronic structure, Monomolecular films, Optical properties of metals |
| Abstract: | Effects of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS 2 have been investigated using the first-principles calculations. Results show that Mo-vacancy is prone to form in monolayer MoS 2 under S-rich condition. S atoms around Mo-vacancy exhibit an outward relaxation, whereas Mo atoms around Mo-vacancy show an inward relaxation. At low Mo-vacancy concentration, some localized impurity states are induced in the band gap of monolayer MoS 2 , coupled with a band gap increment. As the Mo-vacancy concentration increases, the impurity states become delocalized and mix with the upper valence bands, resulting in the band gap decrease. The covalent character of Mo-S bonding is enhanced upon the introduction of Mo-vacancy, and the enhancement is weakened as the Mo-vacancy concentration increases. Optical properties calculations show that the static dielectric constant increases with the increasing Mo-vacancy concentration. The imaginary part of complex dielectric function exhibits a little blue shift for monolayer MoS 2 with low Mo-vacancy concentration, whereas the imaginary part of complex dielectric function shows distinct red shift for monolayer MoS 2 with high Mo-vacancy concentration. [ABSTRACT FROM AUTHOR] |
| Copyright of Materials Chemistry & Physics is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Items | – Name: Title Label: Title Group: Ti Data: Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Feng%2C+Li-ping%22">Feng, Li-ping</searchLink><relatesTo>1</relatesTo><i> lpfeng@nwpu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Sun%2C+Han-qing%22">Sun, Han-qing</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Li%2C+Ao%22">Li, Ao</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Su%2C+Jie%22">Su, Jie</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Yan%22">Zhang, Yan</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Liu%2C+Zheng-tang%22">Liu, Zheng-tang</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Materials+Chemistry+%26+Physics%22">Materials Chemistry & Physics</searchLink>. Apr2018, Vol. 209, p146-151. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Molybdenum+sulfides%22">Molybdenum sulfides</searchLink><br /><searchLink fieldCode="DE" term="%22Vacancies+in+crystals%22">Vacancies in crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Monomolecular+films%22">Monomolecular films</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties+of+metals%22">Optical properties of metals</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Effects of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS 2 have been investigated using the first-principles calculations. Results show that Mo-vacancy is prone to form in monolayer MoS 2 under S-rich condition. S atoms around Mo-vacancy exhibit an outward relaxation, whereas Mo atoms around Mo-vacancy show an inward relaxation. At low Mo-vacancy concentration, some localized impurity states are induced in the band gap of monolayer MoS 2 , coupled with a band gap increment. As the Mo-vacancy concentration increases, the impurity states become delocalized and mix with the upper valence bands, resulting in the band gap decrease. The covalent character of Mo-S bonding is enhanced upon the introduction of Mo-vacancy, and the enhancement is weakened as the Mo-vacancy concentration increases. Optical properties calculations show that the static dielectric constant increases with the increasing Mo-vacancy concentration. The imaginary part of complex dielectric function exhibits a little blue shift for monolayer MoS 2 with low Mo-vacancy concentration, whereas the imaginary part of complex dielectric function shows distinct red shift for monolayer MoS 2 with high Mo-vacancy concentration. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Materials Chemistry & Physics is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.matchemphys.2018.01.015 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 146 Subjects: – SubjectFull: Molybdenum sulfides Type: general – SubjectFull: Vacancies in crystals Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Monomolecular films Type: general – SubjectFull: Optical properties of metals Type: general Titles: – TitleFull: Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Feng, Li-ping – PersonEntity: Name: NameFull: Sun, Han-qing – PersonEntity: Name: NameFull: Li, Ao – PersonEntity: Name: NameFull: Su, Jie – PersonEntity: Name: NameFull: Zhang, Yan – PersonEntity: Name: NameFull: Liu, Zheng-tang IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 04 Text: Apr2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 02540584 Numbering: – Type: volume Value: 209 Titles: – TitleFull: Materials Chemistry & Physics Type: main |
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