CarrierCapture.jl: Anharmonic Carrier Capture

Abstract

The modern theory of defects in semiconducting materials allows for the accurate prediction of equilibrium point defect concentrations and transitions levels within the band gap from firstprinciples quantum mechanical simulations (Park, Kim, Xie, & Walsh, 2018). The procedures for such calculations are now well established (Freysoldt et al., 2014). Beyond an equilibrium description, the operation and performance of optoelectronic devices, including solar cells and light-emitting diodes, relies on the interaction of points defects with non-equilibrium populations of electrons and holes. The non-radiative capture of charge carriers by lattice defects results in efficiency loss, which can range from suppressing luminescence to irreversible chemical degradation (Stoneham, 1981).