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. In the present work, the ability of BH(x), BF(x), and NH(x) species (x = 0, 1, 2, 3) to act as growth species for CVD of c-BN, in an H-, F-, or H/F-saturated gas-phase, has been investigated using density functional theory (DFT) calculations. It was found that the most optimal growth species for CVD growth of c-BN are B, BH, BH(2), BF, BF(2), N, NH, and NH(2) in an H/F-saturated gas-phase, i.e., decomposition of the incoming BH(3), BF(3), and NH(3) growth species is very crucial for CVD growth of c-BN. It was also found that it would be most preferable to use a CVD method where the incoming BH(3), BF(3), and NH(3) growth species are separately introduced into the reactor, e.g., by using an atomic layer deposition (ALD) type of method.
2011. Vol. 115, no 34, 16977-16983 p.