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Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach

  • Author(s): Xiao, Y
  • Wang, ZW
  • Shi, L
  • Jiang, XW
  • Li, SS
  • Wang, LW
  • et al.
Abstract

Nonradiative carrier recombinations at deep centers in semiconductors are of great importance for both fundamental physics and device engineering. In this article, we provide a revised analysis of Huang’s original nonradiative multi-phonon (NMP) theory with ab initio calculations. First, we confirmed at the first-principles level that Huang’s concise formula gives the same results as the matrix-based formula, and that Huang’s high-temperature formula provides an analytical expression for the coupling constant in Marcus theory. Secondly, we correct for anharmonic effects by taking into account local phonon-mode variations for different charge states of a defect. The corrected capture rates for defects in GaN and SiC agree well with experiments.

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