DFT study on the chemical stability of monolayer BeN4 and the electronic properties of graphene/BeN4 heterostructure

BeN4 is a fascinating new two-dimensional nanomaterial that processes anisotropic Dirac cones. Based on first-principles calculations, we demonstrated the surface functionalized BeN4 surfers from adsorbing-induced de-metallation which decreases its chemical stability. To solve this issue, coating BeN4 with graphene was proposed here to prevent unwanted surface reactions. In graphene/BeN4 heterostructure, the electronic properties of BeN4 are well preserved, and the suitable band alignment also remains the anisotropic transport capacity of BeN4.