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.

The edge elasticity and its effect on flexoelectric response of the Janus MoSSe nanoribbons are systematically explored by means of density functional theory based first-principles calculations. We report edge stresses, edge elastic moduli, and structural deformations of the Janus MoSSe nanoribbons with various widths. It is shown that both armchair and zigzag terminated edges of the MoSSe nanoribbons are essentially subjected to tension, due to the existence of the edge stresses. The magnitude of average zigzag edge stresses is much larger than that of the average armchair ones. Furthermore, our results show that both misfit strain induced by asymmetric chalcogen atomic layers, and the edge stresses cause the spontaneous bending deformation of such Janus nanoribbons. More importantly, flexoelectronic properties of semiconducting armchair MoSSe nanoribbons are carefully evaluated and compared with those of armchair MoS2 and MoSTe nanoribbons. In particular, it is found that the out-of-plane flexoelectronic coefficients strongly depend on their widths. Additionally, the flexoelectric response resulting from spontaneous bending is weaker than that from the opposite one. The implicit mechanisms on deformations and flexoelectronic properties of such Janus nanoribbons have been carefully explored. The results in this work provide useful insights into their potential applications in nanoscale electromechanical systems.