Kinetic considerations of gas-phase adsorption of growth species on the c-BN(100) surface

The cubic phase of boron nitride (c-BN) is an extremely promising multifunctional material. However, to exploit all possible applications, a successful route for large area chemical vapor deposition (CVD) of c-BN films is required. Adsorption of gaseous growth species onto the c-BN surface is one of the key elementary reactions in CVD growth of c-BN. The present study has therefore focused on, by using density functional theory (DFT), the kinetics of the adsorption processes for BF_x, and NH_x species (x = 0, 1, 2, 3) occurring on the H- of F-covered B- and N-terminated c-BN(100) surfaces. It was shown that BF_x and NH_x (x = 0, 1, 2, 3) adsorption occurs without any energy barrier for all x. Adsorption of growth species on a monoradical surface site on the F-covered B-terminated c-BN(100)-(2 × 1) surface and the H-covered N-terminated c-BN(100)-(1 × 1) surface is therefore expected to be a highly facile process. However, decomposition of the incoming BF₃ and NH₃ growth species is needed for CVD growth of c-BN to occur. - Highlights: • BF_x and NH_x (x = 0, 1, 2, 3) adsorption occurs without any energy barrier. • Adsorption of growth species on the F(H)-covered B(N)-terminated surface is exothermic. • Decomposition of BF₃ and NH₃ growth species is needed for vapor phase growth to occur