A newly discovered BiF3 photocatalyst with a high positive valence band

• BiF3 is for the first time as a photo catalyst.
• BiF3 has a highly positive VB, which favors to form more hydroxyl radicals.
• The separation efficiency of charges can be improved by the high electronegativity fluorine.

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 (χ = 10.41 eV) significantly contributes to a highly positive valence band. Under UV-light irradiation (λ < 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.

Figure optionsDownload high-quality image (143 K)Download as PowerPoint slideBiF3 with a high positive valence band is discovered as a new, efficient photocatalyst.