Journal of Molecular Catalysis A-Chemical, Vol.401, 35-40, 2015
A newly discovered BiF3 photocatalyst with a high positive valence band
Herein, we, for the first time, introduce BiF3 as a new photo catalyst. The ab initio density functional theory (DFT) calculation has been carried out to insight the electronic structures of BiF3. It is amazing that BiF3 has a highly positive valence band and a wide direct band gap of 3.94 eV. It is further found that the high-electronegativity fluorine (chi = 10.41 eV) significantly contributes to a highly positive valence band. Under UV-light irradiation (lambda < 420 nm), the photo activity of BiF3 is 2.1 times higher than that of commercial rutile TiO2 for the degradation of rhodamine B (RhB). It is expected that the photo catalysts would be greatly enriched by the discovery of BiF3 as a new, efficient photo catalyst. (C) 2015 Elsevier B.V. All rights reserved.