Modeling the formation of silicon nanoclusters during annealing SiOx layers

The mechanism of formation of silicon nanoclusters in layers of nonstoichiometric composition is studied by Monte Carlo simulation. Interest in silicon nanoclusters (Si-nc) coated with an oxide layer is due to their applications in modern optoelectronics and nanoelectronics. A lattice Monte Carlo model is proposed to study atomic processes in the Si-SiO2 system. The formation of silicon nanoclusters during annealing of single SiO layers and SiO2-SiO-SiO2 layered structures is studied. Along with the diffusive motion of particles, the model takes into account the formation and collapse of mobile molecules of silicon monoxide. It is shown that accounting for transport of silicon under high-temperature annealing due to the motion of SiO accelerates the formation of Si-nc. Dependences of the size of nanoclusters on temperature, annealing time, and the composition of the SiOx layer are obtained. It is found that annealing of silica films containing layers of nonstoichiometric composition can lead to the formation of silicon nanoclusters or cavities.