Computational Insights into Schottky Barrier Heights: Graphene and Borophene Interfaces with H- and H́-XSiN (X = Mo, W) Monolayers.

The two-dimensional (2D) semiconducting family of XSiN (X = Mo and W), an emergent class of air-stable monolayers, has recently gained attention due to its distinctive structural, mechanical, transport, and optical properties. However, the electrical contact between XSiN and metals remains a mystery. In this study, we inspect the electronic and transport properties, specifically the Schottky barrier height (SBH) and tunneling probability, of XSiN-based van der Waals contacts by means of first-principles calculations.