Enhanced photoelectrochemical performance of rutile TiO2 by Sb-N donor-acceptor coincorporation from first principles calculations - art. no. 203111

[摘要]：An effective non-metal (N) and non-transition metal (Sb) passivated co-doping approach is proposed to improve the photoelectochemical performance of rutile TiO2 for water-splitting by using first-principles calculations. It is found that the band edges of N + Sb co-doped TiO2 match with the redox potentials of water, and a narrow band gap (2.0 eV) is achieved for enhanced visible light absorption. The compensated donor (Sb) and acceptor (N) pairs could prevent the recombination of photo-generated electron-hole pairs. In addition, the N + Sb defect pairs tend to bind with each other, which could enhance the stability and N concentration of the system. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3662968]

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