Fig. 5: KMC simulations of WSe2 growth.
From: Multiscale computational understanding and growth of 2D materials: a review
a Reaction energy diagram of the growth process based on DFT calculations167. The simulation starts with adatoms. They react with each other to form the TMD domains. After bonded into the domain, the in-flake atoms are mobile through edge diffusion and vacancy diffusion. Each state is defined by its state energy, and each process is defined by its transition activation energy. Adapted from ref. 154 under Creative Commons Attribution 4.0 International License. b Domain morphology diagram on the metal flux-C/M ratio plane at 973 K from KMC simulations. Five regions are identified: I: no growth, II: quasi-equilibrium compact domain, III: fractal, IV: dendrite, and V: semi-compact domain. The arrows show a proposed scenario to obtain high-quality domains with high growth rate. Adapted from ref. 167.
