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

Authors

  • V. P. Zhukov,

    Corresponding author
    1. Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences, Pervomayskaya 91, GSP-145, Yekaterinburg, Russia
    2. Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal, 4, 20018 San Sebastián/Donostia, Basque Country, Spain
    • Phone: 07-343-362-33-87, Fax: 07-343-374-44-95
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  • E. V. Chulkov

    1. Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal, 4, 20018 San Sebastián/Donostia, Basque Country, Spain
    2. Facultad de Ciencias Químicas, Departamento de Física de Materiales, UPV/EHU and Centro de Fisica de Materiales CFM-MPC and Centro Mixto CSIC-UPV/EHU, Apdo. 1072, 20080 San Sebastián, Basque Country, Spain
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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.

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