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Janus Type Monolayers of S-MoSiN2 Family and Van Der Waals Heterostructures with Graphene: DFT-Based Study.
| Content Provider | Europe PMC |
|---|---|
| Author | Meftakhutdinov, Ruslan M. Sibatov, Renat T. |
| Editor | Castellanos-Gomez, Andres |
| Copyright Year | 2022 |
| Abstract | Novel representative 2D materials of the Janus type family X-M-ZN2 are studied. These materials are hybrids of a transition metal dichalcogenide and a material from the MoSi2N4 family, and they were constructed and optimized from the MoSi2N4 monolayer by the substitution of SiN2 group on one side by chalcogen atoms (sulfur, selenium, or tellurium), and possibly replacing molybdenum (Mo) to tungsten (W) and/or silicon (Si) to germanium (Ge). The stability of novel materials is evaluated by calculating phonon spectra and binding energies. Mechanical, electronic, and optical characteristics are calculated by methods based on the density functional theory. All considered 2D materials are semiconductors with a substantial bandgap (>1 eV). The mirror symmetry breaking is the cause of a significant built-in electric field and intrinsic dipole moment. The spin–orbit coupling (SOC) is estimated by calculations of SOC polarized bandstructures for four most stable X-M-ZN2 structures. The possible van der Waals heterostructures of considered Janus type monolayers with graphene are constructed and optimized. It is demonstrated that monolayers can serve as outer plates in conducting layers (with graphene) for shielding a constant external electric field. |
| Journal | Nanomaterials (Basel, Switzerland) |
| Volume Number | 12 |
| PubMed Central reference number | PMC9656724 |
| Issue Number | 21 |
| PubMed reference number | 36364680 |
| e-ISSN | 20794991 |
| DOI | 10.3390/nano12213904 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-11-05 |
| Access Restriction | Open |
| Rights License | Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). © 2022 by the authors. |
| Subject Keyword | Janus 2D material transition metal dichalcogenide van der Waals heterostructure |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemical Engineering Materials Science |
