Computational understanding of the band alignment engineering in PbI2/PtS2 heterostructure: Effects of electric field and vertical strain

In this work, a new type of two-dimensional-based heterostructure PbI2/PtS2 has been constructed for the first time and its electronic properties and band alignment have been investigated systematically through first-principles calculations. Our results show that at the ground state, the PbI2/PtS2 heterostructure is mainly characterized by a weak vdW interaction. Moreover, such heterostructure forms a type-II band alignment and shows a semiconducting character with an indirect band gap of 1.90 eV. The band alignment in the PbI2/PtS2 heterostructure can be controlled under the application of the electric field and vertical strain, which can result on the semiconductor to metal transition. These findings provide an effective approach for designing new electronic and optoelectronic nanodevices based on PbI2/PtS2 heterostructure. © 2019 Elsevier B.V.