Precursor design of vapour deposited cubic boron nitride versus diamond

The similarities and dissimilarities in the growth of diamond vs. cubic boron nitride (c-BN) were studied using quantum mechanical calculations. Great similarities were observed when considering the surface stabilization by H atoms. Very great similarities were recorded when considering the adsorption of various growth species to these materials. It was found necessary to avoid mixtures of B- and N-containing species in the gas phase during c-BN growth, since they should most probably result in a mixture of these species also on the surfaces. Greater dissimilarities were observed when studying the surface migrations on the diamond and c-BN surfaces and nucleation of the cubic phases on the corresponding hexagonal ones. Nucleation of diamond/c-BN on graphite/h-BN was found to be energetically feasible. This was calculated to be especially the situation for the armchair edge of the basal plane of h-BN and of the zigzag edge of the basal plane of graphite. These theoretical results can be used as guidelines in the strive towards thin film deposition of c-BN using gentle chemical vapour deposition methods like atomic layer deposition. (author)