Comparative study ofab initiononradiative recombination rate calculations under different formalisms

Nonradiative deep level carrier trapping, also known as the Shockley-Read-Hall effect, is an old and important problem in semiconductor physics. Five different possible formalisms, which have given very different results for calculations of the capture coefficients, are compared here with each other and with extant experimental results for two complex defect structures: GaP:Zn_G00exa-OP and GaN:Zn_G00exa-VN. The static coupling theory is shown to be in the best agreement with experiment and arguments are provided for why it should be used in calculations of nonradiative carrier recombination.