Functionalized MXenes as ideal electrodes for Janus MoSSe

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.