Funct. Mater. 2026; 33 (2): 343-352.
Monte Carlo modeling of the kinetics of separation and morphology of Si phase during thermally stimulated decomposition of nonstoichiometric Si oxide
1Anatolii Lyhun Scientific Lyceum of Kam’ianske City Council, Dnipropetrovsk Region, 1 Teatralna Square, 51925 Kam’ianske, Ukraine
2V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine, 41 Nauky Avenue, 03028 Kyiv, Ukraine
3Educational Scientific Institute of High Technologies, Taras Shevchenko National University of Kyiv, 4-g Hlushkova Avenue, 03022 Kyiv, Ukraine
4National Technical University of Ukraine “Igor Sikorsky Kyiv Polytechnic Institute”, 37 Beresteiskyi Avenue, 03056 Kyiv, Ukraine
In this work, the kinetics of thermally stimulated phase separation process of nonstoichiometric Si oxide was modeled using lattice kinetic Monte Carlo method on a two-dimensional lattice. The investigations were carried out for a broad range of Si oxide stoichiometries no addressed before in the literature. The kinetics of separation of Si phase in the Si oxide matrix as well as the morphology of the Si phase at different annealing stages were tracked. The observed phenomena were discussed in terms of transformation of the amounts of Si–Siy/O4–y (0≤y≤4) complexes composing the Si oxide microstructure, driven by the decrease in the Gibbs free energy of the considered system. The resulting morphologies of the Si/Si oxide nanocomposites formed by phase separation of Si oxides with different initial stoichiometries were compared.