Surface processes in cubic boron nitride growth: A theoretical study

Various surface processes for the system B/N/H/F occurring during CVD growt h of c-BN (111) have been investigated theoretically, using quantum mechani cal methods. Both F and H species were found to be efficient as surface sta bilizing agents. Mainly the H-terminated part of the B(111) surface will mo st probably undergo abstraction reactions, resulting in monoradical surface sites. The strongest adsorptions were found to occur on these newly create d vacancies on the H-terminated part of the surface. This was especially th e situation for the adsorption of NH2. The smallest probability for adsorpt ion occurred on the F-terminated part of the surface. This was especially t rue for the adsorption of NS. The surface mobility of NH2 on the B(111) sur face of c-BN was found to be much smaller compared to the mobility of CH2 o n diamond (111).