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https://hdl.handle.net/20.500.11851/6587
Title: | Effect of Electric Field and Vertical Strain on the Electro-Optical Properties of the Mosi2n4 Bilayer: a First-Principles Calculation | Authors: | Bafekry, A. Stampfl, C. Naseri, M. Fadlallah, Mohamed M. Faraji, M. Ghergherehchi, M. Feghhi, S. A. H. |
Keywords: | [No Keywords] | Publisher: | Amer Inst Physics | Abstract: | 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. | URI: | https://doi.org/10.1063/5.0044976 https://hdl.handle.net/20.500.11851/6587 |
ISSN: | 0021-8979 1089-7550 |
Appears in Collections: | Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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