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The magnetic and optical properties of Y and transition metals (TM = Mn, Co, Ni, Cu, Zn) co-doped BiFeO 3  (BFO) are studied through first principles calculations. The (Y + TM)-codoping produces obvious improved magnetization, and the (Y + Mn)-BFO, (Y + Ni)-BFO and (Y + Zn)-BFO systems exhibit strong ferromagnetism with total magnetic moments of 3.97 μ B , 3.97 μ B , and 5.09 μ B  per supercell, respectively. The calculated band gaps of all co-doped configurations are further narrowed compared with that of Y mono-doped BFO, indicating that (Y + TM)-codoping extends the optical absorption edge to the visible light region. The (Y + Cu)-BFO shows the minimum band gap due to the impurity bands locate in the mid-gap. The prediction photocatalytic activities are in order of (Y + TM)-BFO &gt; Y-BFO &gt; BFO, indicating that Y and TM co-doping can significantly enhance the catalytic performance, which is consistent with the results in experiment. Especially, the (Y + Mn)-BFO display excellent catalytic performance among them, revealing that Mn doping provides an efficiency strategy for improved ferromagnetic and optical properties in Y-BFO.

Tunable photocatalytic and magnetic properties in Y and transition metals (TM = Mn, Co, Ni, Cu, Zn) co-doped BiFeO 3 : DFT + U study*