Functionalized MXenes as ideal electrodes for Janus MoSSe

Abstract

On the basis of first-principles calculations, we examined the possibility of functionalized transition metal carbides and nitrides (f-MXenes) as ideal electrode materials for two-dimensional (2D) Janus MoSSe through interfacial electronic properties and Schottky barriers within MoSSe/f-MXene van der Waals (vdW) heterostructures. We found that the interactions between MoSSe and f-MXenes are weak, and thus the intrinsic electronic features of MoSSe could be reserved. Based on band structure calculations, the minus n-type (vanishing) Schottky barrier heights could be assigned to MoSSe/Ti₂C(OH)₂ and MoSSe/Mo₂C(OH)₂, and the p-type Schottky barrier height assigned to Sc₂NO₂ turns out to be negligible. When taking the charge redistribution at the interfaces into account, our band structure results are consistent with the modified Schottky–Mott equation. Our work provides a reference for selecting ideal electrode materials and channel materials for electronic applications.