First-principles study on the structural and electronic properties of single-layer MoSi2N4
Vol. 131 No. 1D (2022), Original Article
Vol. 131 No. 1D (2022)

First-principles study on the structural and electronic properties of single-layer MoSi2N4

Original Article
https://doi.org/10.26459/hueunijns.v131i1D.6530
Published 2022-12-31
Cuong Q. Nguyen
Institute of Research and Development, Duy Tan University, 3 Quang Trung St., Da Nang, Vietnam
Le Thi Thu Phuong
Department of Physics, University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
Chuong V. Nguyen*
Department of Materials Science and Engineering, Le Quy Don Technical University, 236 Hoang Quoc Viet St., Hanoi, Vietnam
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Keywords

Two-dimensional materials
strain engineering
first-principles calculations
single-layer MoSi2N4

How to Cite

1.
Nguyen CQ, Le TTP, Nguyen CV. First-principles study on the structural and electronic properties of single-layer MoSi2N4. hueuni-jns [Internet]. 2022Dec.31 [cited 2024Nov.14];131(1D):5-11. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/6530
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Abstract

Motivated by the successful exfoliation of a novel two-dimensional MoSi2N4 materials, in this work, we investigate the structural and electronic properties of a novel single-layer MoSi2N4 and the effect of strain engineering by using the first-principles calculations based on the density functional theory. The single-layer MoSi2N4 has a hexagonal structure with a space group of P6m1, which is dynamically stable. The material exhibits a semiconducting characteristic with an indirect band gap of 1.80/2.36 eV calculated by using the PBE/HSE functional. The conduction band minimum at the K point of the material originates from the Mo atom, while its valence band maximum at the G point is contributed by the hybridization between the Mo and N atoms. The electronic properties of the single-layer MoSi2N4 can be modulated with strain engineering, giving rise to a transition from a semiconductor to a metal and tending to a change in the band gap. Our results demonstrate that the single-layer MoSi2N4 is a promising candidate for electronic and optoelectronic applications.

https://doi.org/10.26459/hueunijns.v131i1D.6530
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