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Tunable Schottky barrier in van der Waals heterostructures of graphene and hydrogenated phosphorus carbide monolayer: first-principles calculations

Atomically thin phosphorus carbide (PC) layers with intriguing electronic and optical properties are promising two-dimensional (2D) materials for electronic and optoelectronic applications. Herein, we first explore the performance of 2D hydrogenated PC monolayers as a channel material contacting with graphene (G) to form van der Waals heterostructures using first-principles calculations. Two PCH (hydrogenation to C)/G and HPC (hydrogenation to P)/G heterostructures are investigated. Results reveal that the electronic properties of constituent layers are well preserved in heterostructures, and a p-type Schottky contact with small Schottky barrier height (SBH) are formed at their interfaces. Interestingly, the Schottky type (n-type and p-type), SBH, and contact types (Schottky contact and Ohmic contact) at the interface can be tuned by external electric field. This work would open a new avenue for applications of 2D PC-based heterostructure devices in future nanoelectronics and optoelectronics.