First-principles calculations to investigate electronic properties of ZnO/PtSSe van der Waals heterostructure: Effects of vertical strain and electric field

Abstract In the present study, we report the electronic properties of ZnO/PtSSe van der Waals heterostructure by using the density functional theory. Two different stacking configurations ZnO/SePtS and ZnO/SPtSe are formed with very small lattice mismatch and they are confirmed to be stable through ab initio molecular dynamic simulations. Obtained results demonstrate that both ZnO/SePtS and ZnO/SPtSe stacking configurations are indirect semiconductors. At the ground state, band gaps of ZnO/SePtS and ZnO/SPtSe configurations are respectively 0.895 and 0.448 eV, that quite smaller than that of both ZnO and PtSSe monolayers. The band gap of heterostructure depends strongly on the interlayer distance and electric field. Our findings not only give insight into the physical properties of heterostructures but also open up possibilities for their application in electronic devices.