Accurate first-principles detailed-balance determination of auger recombination and impact ionization rates in semiconductors.

The technologically important prediction of Auger recombination lifetimes in semiconductors is addressed by means of a fully first-principles formalism, based on precise energy bands and wave functions provided by the full-potential linearized augmented plane wave code. The minority carrier Auger lifetime is determined by two related approaches: (i) a direct evaluation within Fermi's golden rule, and (ii) an indirect evaluation, based on a detailed balance formulation combining Auger recombination and its inverse process, impact ionization, in a unified framework. Lifetimes determined with the direct and indirect methods show excellent consistency between them (i) for n-doped GaAs and (ii) with measured values for GaAs and InGaAs. This indicates the computational formalism as a new sensitive tool for use in materials performance optimization.