Quantum Modeling of Semiconductors Leakage Currents Induced by Defects

We present a full quantum calculation of the electron-hole generation/recombination rate caused by atomic-scale defects, which are known to be at the origin of the noise in semiconductors. While numerous attempts have been made to model this non-radiative multiphonon processes (MPE) using analytical approximations, only a few have reported numerical solutions that consider both the electronic and ionic overlaps. In this study, we tackle this issue within the framework of a complete ab initio calculation, which involves computing the dynamical matrix in large supercells. To address the challenge of calculation the ionic integral, we propose a semi-classical method.