Janus Type Monolayers of S-MoSiN2 Family and Van Der Waals Heterostructures with Graphene: DFT-Based Study

Novel representative 2D materials of the Janus type family X-M-ZN(2) 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-ZN(2) 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.

Automated summary

This study focuses on novel representative 2D materials of the Janus type family X-M-ZN(2). The stability and properties of these materials, which are hybrids of a transition metal dichalcogenide and a material from the MoSi2N4 family, were investigated. It was concluded that these materials are stable and have favorable mechanical, electronic, and optical characteristics. In addition, possible van der Waals heterostructures with graphene were also explored, demonstrating their potential for shielding external electric fields.