Diamond CVD growth mechanisms and reaction rates from first-principles

CVD diamond is an enabling material for diverse applications. In recent years, multiscale modelling of CVD growth in conjunction with experimental studies of the deposition processes has made a substantial progress towards our understanding of the fundamental growth chemistry and material quality. Macroscopic gas phase simulations of the CVD reactor, the mesoscale kinetic Monte-Carlo (KMC) modelling of the crystal growth and nanoscale modelling of the surface chemistry are three main legs in the multiscale hierarchy. In the framework of this methodology we have performed first-principles quantum mechanical calculations of bonding and reaction kinetics of the elementary growth processes and provided critical input in the form of atomistic growth mechanisms and reaction rates for the mesoscale KMC modelling of CVD diamond growth. A key success was achieved by combining first-principles and Monte Carlo studies to elucidate (100) growth mechanisms that have perplexed the diamond growth community for many years.