First-principles study on the structural and electronic properties of single-layer MoSi2N4
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...
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| Format: | Article |
| Language: | English |
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HUJOS
2022-12-01
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| Series: | Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên |
| Subjects: | |
| Online Access: | https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/6530 |
| _version_ | 1797831055839854592 |
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| author | Cuong Q. Nguyen Thi Thu Phuong Le Chuong V. Nguyen |
| author_facet | Cuong Q. Nguyen Thi Thu Phuong Le Chuong V. Nguyen |
| author_sort | Cuong Q. Nguyen |
| collection | DOAJ |
| description |
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.
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| first_indexed | 2024-04-09T13:46:57Z |
| format | Article |
| id | doaj.art-64b6131af5724cd58e2f13551e489fb0 |
| institution | Directory Open Access Journal |
| issn | 1859-1388 2615-9678 |
| language | English |
| last_indexed | 2024-04-09T13:46:57Z |
| publishDate | 2022-12-01 |
| publisher | HUJOS |
| record_format | Article |
| series | Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên |
| spelling | doaj.art-64b6131af5724cd58e2f13551e489fb02023-05-09T02:30:10ZengHUJOSTạp chí Khoa học Đại học Huế: Khoa học Tự nhiên1859-13882615-96782022-12-011311D10.26459/hueunijns.v131i1D.6530First-principles study on the structural and electronic properties of single-layer MoSi2N4Cuong Q. Nguyen0Thi Thu Phuong Le1Chuong V. Nguyen2Institute of Research and Development, Duy Tan University, 3 Quang Trung St., Da Nang, VietnamDepartment of Physics, University of Education, Hue University, 34 Le Loi St., Hue, VietnamDepartment of Materials Science and Engineering, Le Quy Don Technical University, 236 Hoang Quoc Viet St., Hanoi, Vietnam 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://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/6530Two-dimensional materialsstrain engineeringfirst-principles calculationssingle-layer MoSi2N4 |
| spellingShingle | Cuong Q. Nguyen Thi Thu Phuong Le Chuong V. Nguyen First-principles study on the structural and electronic properties of single-layer MoSi2N4 Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên Two-dimensional materials strain engineering first-principles calculations single-layer MoSi2N4 |
| title | First-principles study on the structural and electronic properties of single-layer MoSi2N4 |
| title_full | First-principles study on the structural and electronic properties of single-layer MoSi2N4 |
| title_fullStr | First-principles study on the structural and electronic properties of single-layer MoSi2N4 |
| title_full_unstemmed | First-principles study on the structural and electronic properties of single-layer MoSi2N4 |
| title_short | First-principles study on the structural and electronic properties of single-layer MoSi2N4 |
| title_sort | first principles study on the structural and electronic properties of single layer mosi2n4 |
| topic | Two-dimensional materials strain engineering first-principles calculations single-layer MoSi2N4 |
| url | https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/6530 |
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