Kinetic Monte Carlo simulation of formation of microstructures in liquid droplets

Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps

“…Previously, KMC algorithms are used for understanding growth kinetics in epitaxial systems [301,302]. A KMC model for the formation of liquid droplets, including an energy parameter simulating the surface tension, and a model for crystallite growth inside these droplets, taking into account the solute diffusion, has been developed [303]. The KMC models were employed to simulate the deposition of indium droplets on a glass surface and the subsequent formation of silicon microcrystals inside these droplets, as well as the influence of growth temperature, flux of incoming particles, surface coverage, and in particular an energy parameter simulating the surface tension, upon the morphology of growth.…”

“…The free enthalpy can be obtained using MD simulations, with accurate interatomic potentials. Figure 15 shows an example of the formation of liquid droplets of indium on a molybdenum surface from the vapor phase, and the subsequent growth of silicon crystallites inside these droplets by a vapor-liquid-solid mechanism [303,304]. Figure 15.…”

“…Figure 15. The main steps of growth: (a) Indium droplet (red) on a molybdenum substrate surface (blue), (b) vapor deposition of silicon atoms (green) and diffusion into the droplet and (c) crystallized silicon inside an indium droplet [303].…”

Hybrid Analytical–Monte Carlo Model of In/GaAs(001) Droplet Epitaxy: Theory and Experiment

“…Similar steps necessary for taking the surface tension into account were taken in the kinetic Monte Carlo simulations for the formation of In droplets on the molybdenum surface because it is difficult to consider macroscopic forces within the framework of the lattice model.…”

Roughness evolution in thin-film growth of SiO2 and Nb2O5

“…This extends previous kinetic Monte Carlo simulations for epitaxial growth of crystalline semiconductors with fixed Arrhenius-like hopping rates. [17][18][19][20][21][22][23][24] The roughness of Nb 2 O 5 is clearly lower than for SiO 2 films and in both cases the surface structures coarsen with increasing layer thickness, which may be due to an agglomeration of deposited material at the sides of evolving microcrystallites. Furthermore, the tendency of Nb 2 O 5 to grow considerably smoother than SiO 2 opens up interesting applications in optical multilayer growth: by combining alternating layers of Nb 2 O 5 and SiO 2 films, the roughness of the underlying rough SiO 2 films can be mediated which leads to better optical properties of multilayer coatings.…”