Molecular view of diamond CVD growth

Abstract

In this paper, we discuss the simulation of the chemical vapor deposition (CVD) of diamond films on the molecular scale. These simulations are performed using a kinetic Monte Carlo method that combines the surface chemistry that is important to diamond growth with an atomic-scale picture of the diamond surface and its evolving atomic structure and morphology. We address the determination of surface reaction kinetics and growth conditions from experiments and reactor-scale models, and the prediction of polycrystalline film texture and morphology from the molecular-scale results. The growth rates and the concentrations of incorporated point defects as a function of substrate temperature for {100}- and {111}-oriented diamond films are obtained from the molecular-scale growth simulations. The {100} growth rates increase with temperature up to 1200K and then decrease above this value. The {111} growth rates increase with temperature at all of the temperatures studied. The concentrations of point defects in the {100} and {111} films are low at substrate temperatures below 1200K, but increase substantially at higher temperatures. The growth efficiency, measured as the ratio of film growth rate to defect concentration, is maximum between 1100–1200K for both film orientations, suggesting that this temperature range is ideal for CVD diamond growth under the simulated growth conditions.