Publications Details
A quantum mechanical investigation of positively charged defects in SiO{sub 2} thin film devices
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.