Computation of strained epitaxial growth in three dimensions by kinetic Monte Carlo (Q2489691)

Based on the kinetic Monte Carlo (KMC) a numerical method for the computation of heteroepitaxial growth (on the example in which the deposited atoms are germanium and the substrate is composed of silicon) in the presence of strain, is presented. A solid-on-solid model with a cubic lattice is used, and the elastic effects are incorporated using a linear ball and spring model by assuming the structure to be in mechanical equilibrium. The model captures the essential physical effects of heteroepitaxial growth, such as adatom diffusion, nucleation, surface diffusion, and long range elastic interaction. Since the model is evolved in time using KMC, it also captures effects associated with fluctuations. First, it is deduced an exact relation between the displacement field of the top layer of silicon atoms and the forces they generate which is efficiently evaluated using fast Fourier transforms. The resulting large linear system for the displacement field has only germanium atoms and one layer of silicon atoms as unknowns. The forces generated by the germanium atoms are efficiently evaluated directly since the matrices that govern these interactions are sparse because the interactions are only between nearest and next nearest neighbours. The system of equations for the displacement field is then solved iteratively using the conjugate gradient method. Finally, the various approximations of the model are presented, which lead to a much faster code, without significantly compromising the physical fidelity. Numerical results show that layer-by-layer growth is unstable if the natural lattice spacing of the substrate and the deposited material are large enough different, resulting in the formation of 3-D islands. The obtained results are in agreement with numerical studies of other authors.