First principles prediction of electronic, mechanical, transport and optical properties of the silicane/GaSSe heterostructure.

In this work, we investigated the electronic structure, and mechanical, transport and optical properties of the van der Waals heterostructure formed from silicane (SiH) and Janus GaSSe monolayers using first-principles prediction. The out-of-plane symmetry in the Janus GaSSe monolayer leads to the formation of two different types of GaSSe/SiH heterostructure, namely SGaSe/SiH and SeGaS/SiH stacking patterns. All stacking patterns of the SiH/GaSSe heterostructure are thermodynamically, mechanically and energetically stable at room temperature.

Electronic properties of a two-dimensional van der Waals MoGeN/MoSiN heterobilayer: effect of the insertion of a graphene layer and interlayer coupling.

van der Waals heterostructures (vdWHs) based on 2D layered materials with select properties are paving the way to integration at the atomic scale, and may give rise to new heterostructures exhibiting absolutely novel physics and versatility. Herein, we investigate the structural and contact types in a 2D vdW heterobilayer between MoGeN and MoSiN monolayers, and the monolayers in the presence of electrical graphene (GR) contact. In the ground state, the MoGeN/MoSiN heterobilayer forms type-II band alignment, which effectively promotes the separation of electrons and holes and provides opportunity for further electrons and holes.