Metal-semiconductor interface study in bilayer heterostructure of Tellurene and TeSe2

Abstract

The interface-driven unique properties of two-dimensional metal–semiconductor (M−S) hetero-structures have gained great interest in the last few years. In this study, we have investigated the two-dimensional bilayer hetero-structure of Tellurene (γ-Te3) and its derivative (α-TeSe2) using Density Functional Theory (DFT). The bilayer heterostructures show stacking-dependent structural and electronic properties. The AA-stacked bilayer shows energetic favourability over AB stacking. Metal-semiconductor interface formed by γ-Te3 and α-TeSe2 exhibit p-type and n-type contacts for γ-Te3 and α-TeSe2, respectively. The quantum capacitance (Cq) is found to be larger in bilayers (350.15 and 390.26 µFcm−2 in AA and AB stacking, respectively) as compared to the monolayer case. This study provides significant pointers for the design of tellurene and TeSe2 based electronic devices.