Bonding and electronics of the silicene/MoTe2 interface under strain

Density functional theory calculations have been performed to investigate the structural and electronic properties of silicene/MoTe₂ heterostructure under strain. The results show three different interaction cases depending on the interface configuration. The interactions can be weak and limited to van der Waals forces, or strong and covalent producing hybrid states between p_z–p_z and p_x/p_y–p_z orbital pairs of Si and Te. Covalent bonding gives rise to well-defined, energetically favorable configurations with properties distinguishably different from those observed in vdW-only configurations. The new hybrid states shared between the layers allow for more effective charge transfer between them, which is critical for the performance of electronic and optoelectronic devices.