First Principles Approach to Analyze Defect-induced Multiphonon Transition at the Si-SiO2 Interface

Abstract

The hole capture coefficients of defects through the non-radiative multiphonon emission process are calculated by using the first principle approach. Defects in the silicon bulk and the Si-SiO2 interface are considered in the calculation. From the defect energy level and the phonon modes, which are calculated by using the density functional theory code, the transition rate is rigorously evaluated. The calculated hole capture parameters of the defect states exhibit physically reasonable behaviors within smaller magnitudes.