Premium
Ab initio approach to the rate of radiative electron trapping and electron–hole recombination in B‐, C‐, and N‐doped anatase
Author(s) -
Zhukov V. P.,
Chulkov E. V.
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147424
Subject(s) - electron , atomic physics , trapping , radiative transfer , physics , doping , dipole , recombination , semiconductor , ab initio , chemistry , condensed matter physics , quantum mechanics , ecology , biochemistry , gene , biology
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.