Halogen-Induced Reconstruction of the c-BN(100) Surface

Abstract

The cubic phase of boron nitride (c-BN) is an extremely promising multifunctional material. However, to exploit all possible applications, large area chemical vapor deposition (CVD) of c-BN films is required. To be successful in the CVD growth of high-quality c-BN films, one must be able to stabilize the sp3 hybridization of the surface atoms; and in the present study, the surface stabilizing effect of F and Cl on the B- and N-terminated c-BN(100)-(1 × 1) surfaces has been investigated using density functional theory (DFT) calculations. It was found that Cl, most probably, will induce large sterical hindrance on both the B- and N-terminated c-BN(100) surface. F, on the other hand, was found to be a promising surface stabilizing agent for the B- and N-terminated c-BN(100) surface. However, the F atoms must be abstracted with H atoms. It can therefore be concluded that the optimal gas-phase composition for growth of c-BN consists of a mixture of H and F.