Multiscale Simulation of CVD Diamond Growth on (1 0 0)‐, (1 1 1)‐, and (1 1 0)‐Oriented Faces

The growth of chemical vapor deposition diamond in microwave plasma ignited in H2/CH4 gas mixture is investigated using a multiscale approach. The plasma composition and temperatures are determined as a function of the growth conditions using an axial one‐dimensional simulator. The growth process is then studied at the atomic scale using a kinetic Monte‐Carlo simulator developed for (1 0 0), (1 1 1), and (1 1 0) orientations. The calculated growth rates are then injected in a geometric model that predicts the final morphology of the crystal. The simulation of the growth on an etch pit shows that the time necessary to entirely fill the pit is around half an hour. The study of the growth on the three orientations reveals that the surface temperature and methane concentration influence the number, shape, and size of the islands when they appear. On the (1 0 0) surface, the formation of islands may be related to Stranski–Krastanov growth mode, whereas the (1 1 1) surface conducts to Frank–van der Merwe growth mode, and the (1 1 0) surface is governed by Volmer–Weber growth mode.