科研之友
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摘要
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.
