Electronic and optical properties of SnX2(X=S, Se)-InSe van der Waals heterostructures from first- principle calculations

Abstract

In this work from first-principles simulations we investigate bilayer van der Waals heterostructures (vdWh) of emerging 2-dimensional (2D) optical materials SnS 2 and SnSe 2 with monolayer InSe. With density functional theory (DFT) calculations, we study the structural, electronic, optical and carrier transport properties of the SnX 2 (X=S,Se)-InSe vdWh. Calculations show SnX 2 -InSe in its most stable stacking form (named AB-1) to be a material with a small (0.6- 0.7eV) indirect band-gap. The bilayer vdWh shows broad spectrum optical response, with number of peaks in the infra-red to visible region. In terms of carrier transport properties, asymmetry in conductance was observed with respect to the transport direction and electron and hole transmission. The findings are promising from the viewpoint of nanoelectronics and photonics.