Structural, electronic, and electromechanical properties of MoSSe/blue phosphorene heterobilayer

Two-dimensional (2D) materials attract considerable interest due to their outstanding electronic and mechanical properties. Although extensive efforts have been made on seeking of new kinds of 2D materials, individual ones can hardly offer all required properties for practical applications in nanoelectronics and optoelectronics. To integrate the advantages of each individual component, in this work, we predict the structural and electromechanical properties of 2D van der Waals (vdW) heterobilayers constructed with single-layer Janus transition metal dichalcogenides and blue phosphorus (e.g., SMoSe/BlueP and SeMoS/BlueP) by means of density-functional theory (DFT) based calculations. The vdW interactions were carefully taken into account by employing the DFT-DF correction functional. It is found that the proposed vdW heterobilayers are dynamically stable with enhanced elastic moduli. The SeMoS/BlueP heterobilayer is shown as a type-I semiconductor with an indirect bandgap of 1.55 eV, and SMoSe/BlueP is also a type-I semiconductor with a slightly larger indirect bandgap of 1.76 eV. In addition, the piezoelectronic response of the heterobilayers was also carefully explored. In particular, the out-of-plane piezoelectric response of SeMoS/BlueP that is characterized by the piezoelectric coefficient e311(d311) gets enhanced compared to the Janus MoSSe monolayer. Our findings demonstrate a great potential for their applications in energy harvesting and sensors at the nanoscale.