Multi scale modeling of multi phonon hole capture in the context of NBTI

We report on a novel approach to the modeling of non-radiative multi phonon transitions in semiconductor devices. Using line shapes calculated from density functional theory, the hole capture rate due to a non-radiative multi phonon process is computed for an MOS structure. The charge carriers in the MOS structure are described using a non-equilibrium Green´s function formalism that makes it possible to treat the device as an open quantum system. The dependence of the hole capture rate on the gate voltage and the temperature are calculated for the oxygen vacancy and the hydrogen bridge defect at different positions in the gate oxide.