Atomic scale modeling of the silicon (100) thermal oxidation, a kinetic Monte Carlo approach

In this paper, we propose an original approach of the silicon (100) dry thermal oxidation modeling that is capable to reproduce the oxidation dynamics at the atomic level and at a large scale comparing with ab initio methods. This approach is based on the use of a Monte Carlo procedure to manage the temporal aspect. In conjunction with experimental literature data, first principle calculations have been carried out with the objective of isolating some elementary oxidation mechanisms, i.e. basic atomic movements and their corresponding energies. This preliminary list of mechanisms is discussed in detail. A growth mechanism allowing the oxide defect generation is proposed. Finally, we present Monte Carlo calculations with the implemented mechanisms where at least three silicon layers are oxidized.