Fundamental effects of defects on cohesion properties of BC2N/Ti interfaces

Abstract First-principles calculation has been used to investigate cohesion properties of BC2N/Ti interfaces, and the effects of defects on interface cohesion. The present calculations confirm that the strength of two BC2N/Ti interfaces is stronger than the graphene/Ti interface, while the descending sequence of thermodynamical stability is as follows: type-A BC2N/Ti interface → graphene/Ti interface → type-B BC2N/Ti interface. It is also found that the defects play an important role in the cohesion properties of BC2N/Ti interfaces, i.e., the defects in the BC2N monolayers can enhance interface cohesion, and single B, C, and C vacancies possess higher interfacial strength and stability than those of the defects of stone-wales. The derived results are deeply understood by means of electronic structures, and sufficiently compare with experimental observations in the literature.