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Accurate first principles detailed balance determination of Auger recombination and impact ionization rates in semiconductors

S. Picozzi·R. Asahi·C. B. Geller·A. J. Freeman
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Abstract

The technologically important problem of predicting Auger recombination lifetimes in semiconductors is addressed by means of a fully first--principles formalism. The calculations employ highly precise energy bands and wave functions provided by the full--potential linearized augmented plane wave (FLAPW) code based on the screened exchange local density approximation. The minority carrier Auger lifetime is determined by two closely related approaches: \emph{i}) a direct evaluation of the Auger rates within Fermi's Golden Rule, and \emph{ii}) an indirect evaluation, based on a detailed balance formulation combining Auger recombination and its inverse process, impact ionization, in a unified framework. Calculated carrier lifetimes determined with the direct and indirect methods show excellent consistency \emph{i}) between them for $n$-doped GaAs and \emph{ii}%) with measured values for GaAs and InGaAs. This demonstrates the validity and accuracy of the computational formalism for the Auger lifetime and indicates a new sensitive tool for possible use in materials performance optimization.

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S. Picozzi, R. Asahi, C. B. Geller, A. J. Freeman. 2002-08-30. Accurate first principles detailed balance determination of Auger recombination and impact ionization rates in semiconductors. https://doi.org/10.1103/physrevlett.89.197601

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