Electron Properties of F, and N Doped Hematite: The Application for Photocatalysis

Abstract:

To improve photocatalytic activity of hematite, the electronic structures of F, and N doped hematite were studied via the first-principles band calculations with GGA+U methods. By analyzing the band structures of pure and doped hematite, we showed that the significant acceptor levels were induced by N dopants, whereas F dopants created shallow donor levels and Fermi energy entered the conduction bands. Our findings proposed that p-type dopant N was in favor of realizing the expectation of producing hydrogen in the visible-light photoelectrochemical (PEC) water splitting without voltage bias, and n-type dopant F was helpful to solve the problem of recombination of photo-produced electron-hole pairs The results of our calculation should be applicable to the improvement of photocatalytic performances of hematite.

• Periodical: Advanced Materials Research (Volumes 562-564)
• Pages: 298-301
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.562-564.298
• Online since: August 2012
• Authors: Xiao Hong Wen, Hai Jun Pan
• Keywords: Doping, First-Principle Calculations, Hematite, Photocatalytic

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