Interaction between bilayer borophene and metal or inert substrates

Abstract

Bilayer borophene have gradually come into our horizons in experimental and theoretical studies due to the superior antioxidation and advantageous to the exfoliation compared with monolayer borophene. Using systematical first-principles calculations, we explore the interactions between bilayer borophene and various metal surfaces of Ag (111), Au (111), Al (111), Cu (111) and inert substrates of monolayer hexagonal boron nitride (h-BN), monolayer MoS2 and GaN (0001) surface. The electronic band structures, partial density of states, total electron distribution and Bader charge analysis have been systematically calculated to explore for the interaction strength. The orbital hybridization and chemical bonding occur in the interface of four metals and GaN heterostructures attributed to the active surficial atoms, differ from Van Der Waals interaction of borophene-MoS2 and h-BN inert substrates. In addition, we find that metal Al (111) with smaller work function and inert substrates of monolayer h-BN and MoS2 have tiny tunneling barrier at the interface of bilayer borophene-substrates, and might be appropriate to the synthesis of bilayer borophene.