Nucleation of Boron-Nitrogen on Transition Metal Surface: A First-Principles Investigation

Boron nitrogen (BN) monolayer has attracted considerable attention because of their successful incorporation with graphene based nanodevices. However, many important aspects of the growth mechanisms are still not well explored. Using density functional theory (DFT) calculations, we found that Cu(111) surface is more suitable to be used as a substrate to grow BN monolayer compared with Ni(111) surface. Moreover, we explored that one-dimensional (1D) BN chain configuration is dominant to the two-dimensional (2D) BN ring formation from one pair to five BN pairs deposited on Cu(111) surface. Energetically stable structure transformation of BN monolayer from 1D BN chain to 2D BN ring occurs when the number of pairs is n>5. It is suggested that, as the number of BN pairs increases the energetically stable structures achieve.