First-principles theory of nonradiative carrier capture via multiphonon emission
First-principles theory of nonradiative carrier capture via multiphonon emission
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including electron-phonon coupling matrix elements, are computed consistently using state-of-the-art electronic structure techniques based on hybrid density functional theory. These provide a …