Stress-driven oxidation chemistry of wet silicon surfaces

The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to rupture of Si-O bonds and producing reactive sites for attack by dissolved dioxygen or hydrogen peroxide molecules. Tensile strain is found to enhance the driving force for the dissociative adsorption of water, suggesting that similar reactions could be responsible for environmentally-driven subcritical crack propagation in silicon. ∗ To whom correspondence should be addressed: [email protected]