Enhancement effects of interlayer orbital hybridization in Janus MoSSe and tellurene heterostructures for photovoltaic applications

Interlayer orbital hybridization plays a crucial role in the design of optoelectronic, photovoltaic, and photocatalysis devices based on stacked van der Waals (vdW) materials. In this work, using first-principles calculations, we report an enhancement phenomenon of interlayer orbital hybridization at MoSSe/tellurene (Te) vdW interface. The charge density of two components in MoSSe/Te are overlapped at conduction band minimum, which features highly efficient excitonic solar cells with power conversion efficiency (PCE) up to 22.6%. Moreover, the MoSSe/Te heterostructure exhibits a remarkable absorbance coefficient up to ∼7×105cm-1 from ultraviolet (UV) to visible light region. Combined with the nonequilibrium Green's function (NEGF) method, the calculated maximum photoinduced current density under visible light radiation from the heterobilayer is up to 3.2 mA cm-2, which remarkably exceeds those of the thin-film silicon and bilayer MoSSe devices. Finally, the superior photocatalytic activities are revealed and discussed. Our present findings confirm that the heterostacking of Janus MoSSe and Te could be strikingly helpful for optoelectronic, photovoltaic, and photocatalytic applications.