Point defect incorporation during diamond chemical vapor deposition

The incorporation of vacancies, H atoms, and sp(2) bond defects into single -crystal homoepitaxial (100) (2 x I)-and (Ill)-oriented chemical-vapor-depo sited diamond was simulated by atomic-scale kinetic Monte Carlo. Simulation s were performed for substrate temperatures from 600 to 1200 degrees C with 0.4% CH4 in the feed gas, and for 0.4-7% CH, feeds with a substrate temper ature of 800 degrees C. The concentrations of incorporated H atoms increase d with increasing substrate temperature and feed gas composition, and sp2 b ond trapping increased with increasing feed gas composition. Vacancy concen trations were low under all conditions. The ratio of growth rate to H atom concentration was highest around 800-900 degrees C, and the growth rate to sp(2) ratio was maximum around 1% CH4, suggesting that these conditions are ideal for economical diamond growth under simulated conditions.