Monte Carlo simulation of epitaxial growth

A Monte Carlo--based method for simulation of epitaxial crystal growth is reported. The improvement of our method, in comparison with simulations based on the solid-on-solid model, is the possibility of simulating crystal growth without the assumption of a discrete crystal-lattice structure. Our model requires only the specification of a Hamiltonian. The method is used for studying growth in a two-dimensional cross section through the substrate and the epilayer up to a width of 80 atoms. Two different potentials have been chosen for the simulations: (a) the Lennard-Jones potential and (b) a directional Lennard-Jones potential to describe covalent systems. The epitaxial growth of strained layers was simulated to study the incorporation of dislocations at the interface, and island and layer growth in the nucleation stage were investigated.