Quantum mechanical investigation of positively charged defects in SiO(sub 2) thin film devices

摘要

Ab initio Hartree-Fock and second-order Moeller-Plesset theory calculations have been performed to investigate the stability of triply-coordinated O(sup +) centers in the Si-O-Si network of amorphous SiO(sub 2). The calculations reveal that the H(sup +) ion binds with a bridging O center to form a very stable (D(sub e) > 6 eV) trivalent O complex. Capture of an electron by the positively charged protonated complex, however, is predicted to immediately lead to the dissociation of the O-H bond. A relatively weaker, but stable bond is also formed between the bridging O atom and a (sup +)SiH(sub 3) ion.