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Keywords:

  • anatase;
  • electron–hole recombination;
  • electronic band structure;
  • impurities;
  • photocatalysis

Abstract

We propose a first-principle method for evaluating the rate of radiative electron–hole recombination and electron trapping on impurities in semiconductors. The method is based on the Einstein–Planck theory of photon modes and the perturbation theory with dipole approximation for the electron–field interaction. The calculations employing the LMTO-TB band structure method have been done for anatase doped with boron, carbon, and nitrogen. We find that the doping cannot induce radiative processes of electron trapping or electron–hole recombination.