High Throughput Calculation of Auger Meitner Coefficients in III-V Semiconductors

Auger-Meitner recombination (AMR), a three-particle nonradiative process, intrinsically limits carrier lifetimes and impacts optoelectronic properties in semiconductors at high carrier densities. First principles evaluation of these many-body scattering processes remains computationally expensive, limiting quantitative understanding across diverse material families. We present a high throughput computational framework to calculate AMR coefficients in III-V semiconductors, built upon density functional theory. Our approach integrates automated Brillouin zone sampling and Wannier function interpolation to achieve a dense, accurate representation of the electronic states. This method enables the accurate and efficient evaluation of both direct and phonon-assisted AMR processes. We have systematically examined the effects of key material properties such as band gap, effective mass, and spin-orbit coupling, on the AMR coefficient across a broad chemical space. This framework provides a scalable route to comprehensive first-principles mapping of nonradiative recombination, offering predictive insights into carrier dynamics and supporting the data-driven screening of semiconductors with minimal nonradiative losses.