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Title
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Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation
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Author
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Abstract
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| Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. |
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Language
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English
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Source (journal)
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Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
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Publication
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New York, N.Y.
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American Institute of Physics
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2021
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ISSN
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0021-8979
[print]
1089-7550
[online]
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DOI
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10.1063/5.0044976
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Volume/pages
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129
:15
(2021)
, 9 p.
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Article Reference
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155103
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ISI
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000640620400003
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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