Strain dependent electronic structure and optical properties tuning of InN/PtX2 (X =S, Se) van der waals heterostructures

Van der Waals heterostructures have attracted increasing attentions due to their great potential for applications in next-generation electronic and optoelectronic devices. In this work, the effects of biaxial strains on the electronic and optical properties of InN/PtX2 (X = S, Se) van der Weals heterostructures are investigated by first-principle calculations. Different atomic stacking methods are considered for InN/PtX2 (X = S, Se) heterostructures. The stable InN/PtX2 (X = S, Se) heterostructures presents an indirect band gap and a type II band alignment with larger band offsets, and they have an indirect band gap of 0.953 eV and 1.325 eV, respectively, which is advantageous to efficient carrier separation and solar conversion. The compress strain induces semiconductor-metal transition in the InN/PtX2 (X = S, Se) heterostructures. Moreover, the InN/PtX2 (X = S, Se) heterostructures have appreciable optical absorption from the visible light to the ultraviolet light. The electronic and optical properties of InN/PtX2 (X = S, Se) heterostructures can be modulated by using biaxial strains.