Cooperative effect of strain and electric field on Schottky barriers in van der Waals heterostructure of graphene and hydrogenated phosphorus carbide

Graphene is always used to construct two-dimensional (2D) van der Waals (vdW) heterostructures due to its excellent performance. Hydrogenated phosphorus carbides (HPC or PCH), as novel 2D carbon-based materials, are predicted to be potential for nanoelectronics and optoelectronics. Herein, we explore the electronic prop-erties of vdW heterostructure of graphene and hydrogenated phosphorus carbides under both strain and electric field by using first-principles calculations. The results demonstrate that the Schottky barrier height (SBH) and band gap of the heterostructures can be effectively modulated by in-plane uniaxial or biaxial strain, but the Schottky contact type (n-type or p-type) could not be modified by the strain alone in the investigated range (from-10% to 10%). Interestingly, when the strain and electric field are simultaneously applied to the heterostructure, not only the SBH and band gap but also the Schottky contact type could be modulated effectively. The results open a new avenue for design of 2D carbon-based nanoelectronic and optoelectronic devices.