Electronic structure theory and mechanisms of the oxide trapped hole annealing process

First principles quantum mechanical calculations on model SiO2 clusters sup port the Lelis model of reverse annealing in the oxide and provide the firs t electronic structure explanation of the process, suggesting that delocali zed holes (E'(delta)centers) are annealed out permanently. Localized holes (E'(gamma)centers) form a metastable, dipolar complex, without restoring th e Si-Si dimer bond upon electron trapping. In the presence of an applied ne gative field, these charge neutral, dipolar complexes, (E'gamma + e(-)), ca n readily release the weakly bonded electron, exhibiting a reverse annealin g process.