Electronic Structure Theory and Mechanisms of the Oxide Trapped Hole Annealing Process

First principles quantum mechanical calculations on model SiO2 clusters support the Lelis model of reverse annealing in the oxide and provide the first electronic structure explanation of the process, suggesting that delocalized holes ( centers) are annealed out permanently. Localized holes ( centers) form a metastable, dipolar complex, without restoring the Si–Si dimer bond upon electron trapping. In the presence of an applied negative field, these charge neutral, dipolar complexes, ( + ), can readily release the weakly bonded electron, exhibiting a reverse annealing process.