Efficient calculations of phonon-assisted Auger recombination in InGaN/GaN quantum wells based on the effective-bond orbital model

Abstract

An efficient calculation scheme for direct and phonon-assisted Auger recombination in both III-nitride bulk materials and quantum well (QW) heterostructures, based on the effective-bond orbital model (EBOM), is presented. The EBOM band structure has been shown to agree well with density functional theory using the meta-generalized gradient approximation, demonstrating high efficiency and suitability for systems with heterostructures. Simulations show that the zone-center approximation of the initial states is generally inadequate for Brillouin zone integration in the calculation of phonon-assisted Auger rates. It is further demonstrated that the Auger rate in an InGaN/GaN QW deviates from the host material, underscoring the necessity of fully accounting for the QW structure in Auger rate calculations. The presented computational scheme can be extended to analyze various types of indirect Auger rates in arbitrary heterostructures. Moreover, the accuracy of the results can be enhanced by incorporating more precise electron–phonon matrix elements derived from advanced first-principle models.