DFT Insights into Mechanical, Vibrational, Electronic, and Optical Properties of Bulk WSe2 Dichalcogenide.
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| Title: | DFT Insights into Mechanical, Vibrational, Electronic, and Optical Properties of Bulk WSe |
|---|---|
| Authors: | Aktar, Mahbuba1 (AUTHOR), Liton, M. N. H.1,2 (AUTHOR) liton_mnhru@yahoo.com, Sarker, M. S. I.1 (AUTHOR), Rahman, M. M.1 (AUTHOR), Khan, M. K. R.1 (AUTHOR) mfkrkhan@yahoo.com |
| Source: | Journal of Electronic Materials. Jul2024, Vol. 53 Issue 7, p3733-3745. 13p. |
| Subjects: | Optoelectronic devices, Optical properties, Band gaps, Thermal barrier coatings, Lattice constants, Photovoltaic cells, Antireflective coatings |
| Abstract: | The elastic, vibrational, and electro-optical properties of WSe2 using the first-principles approach have been explored in this study. The lattice parameters of WSe2 are consistent with the available results. The structural stability of WSe2 has been proven by satisfying the stability conditions and from the phonon dispersion spectra. According to the elastic constants and moduli, WSe2 is a material with a high level of machinability, rather soft, mechanically and elastically anisotropic, and brittle in nature. The relatively lower values of the thermodynamic parameters suggest that WSe2 could be an excellent option as a thermal barrier coating (TBC) material. The overlap of the acoustic and optical modes of phonons in the lower frequency region is responsible for the enhancement of the anharmonicity of the crystal and hence reduces the thermal conductivity. WSe2 is an indirect band gap material with band gap values 0.88 (LDA) and 1.329 eV (sX-LDA) with small values of carrier effective mass. Therefore, WSe2 could be a potential candidate for electronic device applications. The optical investigation revealed that the material has a high refractive index, dielectric constant, and absorption coefficient, and considerable optical anisotropy. According to the reflectivity spectra, WSe2 could be employed as an anti-reflection coating material. By examining the optical properties, it can be noted that WSe2 is widely used to develop wave-guides, photonic devices, photovoltaic cells, and other optoelectronic devices. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Electronic Materials is the property of Springer Nature 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.) | |
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| Header | DbId: egs DbLabel: Engineering Source An: 177797271 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: DFT Insights into Mechanical, Vibrational, Electronic, and Optical Properties of Bulk WSe<subscript>2</subscript> Dichalcogenide. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Aktar%2C+Mahbuba%22">Aktar, Mahbuba</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liton%2C+M%2E+N%2E+H%2E%22">Liton, M. N. H.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> liton_mnhru@yahoo.com</i><br /><searchLink fieldCode="AR" term="%22Sarker%2C+M%2E+S%2E+I%2E%22">Sarker, M. S. I.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rahman%2C+M%2E+M%2E%22">Rahman, M. M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Khan%2C+M%2E+K%2E+R%2E%22">Khan, M. K. R.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> mfkrkhan@yahoo.com</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Electronic+Materials%22">Journal of Electronic Materials</searchLink>. Jul2024, Vol. 53 Issue 7, p3733-3745. 13p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Optoelectronic+devices%22">Optoelectronic devices</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+barrier+coatings%22">Thermal barrier coatings</searchLink><br /><searchLink fieldCode="DE" term="%22Lattice+constants%22">Lattice constants</searchLink><br /><searchLink fieldCode="DE" term="%22Photovoltaic+cells%22">Photovoltaic cells</searchLink><br /><searchLink fieldCode="DE" term="%22Antireflective+coatings%22">Antireflective coatings</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The elastic, vibrational, and electro-optical properties of WSe2 using the first-principles approach have been explored in this study. The lattice parameters of WSe2 are consistent with the available results. The structural stability of WSe2 has been proven by satisfying the stability conditions and from the phonon dispersion spectra. According to the elastic constants and moduli, WSe2 is a material with a high level of machinability, rather soft, mechanically and elastically anisotropic, and brittle in nature. The relatively lower values of the thermodynamic parameters suggest that WSe2 could be an excellent option as a thermal barrier coating (TBC) material. The overlap of the acoustic and optical modes of phonons in the lower frequency region is responsible for the enhancement of the anharmonicity of the crystal and hence reduces the thermal conductivity. WSe2 is an indirect band gap material with band gap values 0.88 (LDA) and 1.329 eV (sX-LDA) with small values of carrier effective mass. Therefore, WSe2 could be a potential candidate for electronic device applications. The optical investigation revealed that the material has a high refractive index, dielectric constant, and absorption coefficient, and considerable optical anisotropy. According to the reflectivity spectra, WSe2 could be employed as an anti-reflection coating material. By examining the optical properties, it can be noted that WSe2 is widely used to develop wave-guides, photonic devices, photovoltaic cells, and other optoelectronic devices. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Electronic Materials is the property of Springer Nature 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: 10.1007/s11664-024-11030-y Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 13 StartPage: 3733 Subjects: – SubjectFull: Optoelectronic devices Type: general – SubjectFull: Optical properties Type: general – SubjectFull: Band gaps Type: general – SubjectFull: Thermal barrier coatings Type: general – SubjectFull: Lattice constants Type: general – SubjectFull: Photovoltaic cells Type: general – SubjectFull: Antireflective coatings Type: general Titles: – TitleFull: DFT Insights into Mechanical, Vibrational, Electronic, and Optical Properties of Bulk WSe2 Dichalcogenide. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Aktar, Mahbuba – PersonEntity: Name: NameFull: Liton, M. N. H. – PersonEntity: Name: NameFull: Sarker, M. S. I. – PersonEntity: Name: NameFull: Rahman, M. M. – PersonEntity: Name: NameFull: Khan, M. K. R. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 07 Text: Jul2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 03615235 Numbering: – Type: volume Value: 53 – Type: issue Value: 7 Titles: – TitleFull: Journal of Electronic Materials Type: main |
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