Monte Carlo Simulation of SiOx Layers Annealing

Abstract

Monte Carlo model of SiOx layers annealing and growth was developed. Model layers of stoichiometric SiO2 with initially randomly distributed components on partially filled diamond-like lattice tends to SiO4 tetrahedron formation during high-temperature annealing. Chains of tetrahedrons are found to be connected by oxygen atom. Portion of properly coordinated atoms was up to 70%. Presence of excess silicon in SiOx layers results in increasing of the portion of properly coordinated oxygen atoms (up to 95%). Starting from 17% of excess silicon nc-Si were created in annealed layer. MC simulation of initial stages of SiO2 growth during dry oxidation of atomically clean Si(111) surface was carried out taking into consideration silicon monoxide formation and decomposition.