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

作者：Zhukov V P^*; Chulkov E V

来源：Physica Status Solidi B-Basic Solid State Physics, 2012, 249(5): 1063-1071.

DOI：10.1002/pssb.201147424

• anatase
• electron-hole recombination
• electronic band structure
• impurities
• photocatalysis

We propose a first-principle method for evaluating the rate of radiative electronhole recombination and electron trapping on impurities in semiconductors. The method is based on the EinsteinPlanck theory of photon modes and the perturbation theory with dipole approximation for the electronfield 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 electronhole recombination.

• 出版日期2012-5