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

DOI10.1016/J.JCP.2005.10.008MaRDI QIDQ2489691zbMATH OpenOpenAlexFDO

Authors Peter Smereka, Giovanni Russo

Publication date 28 April 2006

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/cond-mat/0501651

zbMATH Keywords

elastic effects epitaxial growth kinetic Monte Carlo numerical analysis strain state

Mathematics Subject Classification ID

Structured surfaces and interfaces, coexistent phases (74A50) Statistical mechanics of semiconductors (82D37)

Abstract: A numerical method for computation of heteroepitaxial growth in the presence of strain is presented. The model used is based on a solid-on-solid model with a cubic lattice. Elastic effects are incorporated using a ball and spring type model. The growing film is evolved using Kinetic Monte Carlo (KMC) and it is assumed that the film is in mechanical equilibrium. The strain field in the substrate is computed by an exact solution which is efficiently evaluated using the fast Fourier transform. The strain field in the growing film is computed directly. The resulting coupled system is solved iteratively using the conjugate gradient method. Finally we introduce various approximations in the implementation of KMC to improve the computation speed. Numerical results show that layer-by-layer growth is unstable if the misfit is large enough resulting in the formation of three dimensional islands.

Review text

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.

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