Study on structure and properties of transition metal doped BiF3 by first-principles

• Physical properties of BiF3 doped with transition metal were calculated.
• The light response region of BiF3 could be extended to the visible light region.
• New formed energy levels decrease the recombination rate of e−/h+ pairs.

Structure and physical properties of BiF3 doped with M=Cr, Cu, Fe, Mn, Ni, Ti, V and Co are calculated by the DFT+U method. Effect of metal doping on the electronic structure and optical response of host materials BiF3 is investigated systematically. New energy levels are formed and located within the band gap, which could decrease the recombination rate of e−/h+ pairs. Furthermore, transition metal doping extends the optical absorption of BiF3 to the visible spectral region.