A comparative study of ab initio nonradiative recombination rate calculations under different formalisms

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Nonradiative carrier recombination is of both great applied and fundamental importance.But the correct ab initio approaches to calculate it remains to be inconclusive. Here we used 5 different formalisms to calculate the nonradiative carrier recombinations of two complex defect structures GaP:ZnGa-Oₚ and GaN:ZnGa-Vₙ, and compared the results with experiments.In order to apply different multiphonon assisted electron transition formalisms, we have calculated the electron-phonon coupling constants by ab initio density functional theory for all phonon modes. Compared with different methods, the capture coefficients calculated by the static coupling theory are 4.30*10-8 and 1.46*10-7 cm³/s for GaP:ZnGa-Oₚ and GaN:ZnGa-Vₙ, which are in good agreement with the experiment results, 4*10-8 and 3.0*10-7 cm³/s respectively. We also provided arguments for why the static coupling theory should be used to calculate the nonradiative decays of semiconductors.