Stacking patterns robust to type I PtSe2/InSe van der Waals heterostructures
Abstract Recently, constructing van der Waals (vdW) heterostructures has been considered as an effective method to extend the application of two dimensional (2D) materials. In this paper, we choose monolayer InSe and PtSe2 to build theoretically the PtSe2/InSe vdW heterostructure, calculating its band structures and optical properties to explore its potential applications. For all possible stacking cases, the PtSe2/InSe heterostructures keep the typical type I band alignment with a quasi direct band structure. Moreover, band gap values of PtSe2/InSe heterostructures are tunable via changing the interlayer coupling. In addition, under diverse stacking patterns, the PtSe2/InSe vdW heterostructures present both a high optical absorption strength ~106 cm 1) and broadband spectrum from near infrared to ultraviolet light region. All these calculated results indicate the 2D PtSe2/InSe vdW heterostructures are potential to be applied to 2D materials based luminescent devices.