Charge transfer: a key issue in silicon thermal oxidation growth

A novel atomic scale model of thermal oxidation of Si(1 0 0) has been developed based on a kinetic Monte Carlo approach. This method is particularly useful to investigate atomic scale experimental data by linking them to the kinetics and energetics of atomic scale elementary mechanisms, i.e. migration, adsorption, desorption and reaction. We will focus on two recent experimental observations where we will qualitatively demonstrate that the oxidation process is partly driven by charge transfer arising from the ionic Si–O bond formation during oxidation induced by oxygen electronegativity. In conclusion we will show that our method is suitable to any further first principles investigation of reaction pathways in a multi-scale approach.