Ab initio approach to the rate of radiative electron trapping and electron-hole recombination in B-, C-, and N-doped anatase

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. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.