Statistical Ab Initio Analysis of Electron Trapping Oxide Defects in the Si/SiO2 Network

It is well established that oxide defects are a major threat concerning the reliability of electronic devices. Point defects like the oxygen vacancy and hydrogen related defects like the hydrogen bridge and the hydroxyl-
$E^{\prime}$
center can trap charges from the Si substrate during operation. Here we present a statistical study of parameters by analyzing 144 defects of each type in amorphous SiO
2
. We use density functional theory in conjunction with a hybrid functional to provide a large and accurate dataset of defect parameters such as the relaxation energy or the charge transition level and link them to bias temperature instability in nMOSFET devices.