Study of negative-bias temperature-instability-induced defects using first-principle approach

In this letter, we report the study of negative-bias temperature-instability (NBTI)-induced defect using first-principle calculations. From our calculations, we found that the NBTI effect leads to an overall decrease in frontier molecular orbital energy gap at the interface. We studied the interface structure at an atomistic level and proposed an explanation for this phenomenon using molecular orbital theory and band theory. In addition, weakening of bond strength of Si–O at the defect site is observed. It is found that upon formation of a defect, an energy state is created inside the band gap of SiO2. These results improve our understanding of the consequences associated with the NBTI effect, and the self-propagating nature of the NBTI effect.