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

AbstractThe magnetic and optical properties of Y and transition metals (TM = Mn, Co, Ni, Cu, Zn) co-doped BiFeO3 (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 μB, 3.97 μB, and 5.09 μB 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 > Y-BFO > 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.Keywords: BiFeO3co-dopingmagnetic momentsphotocatalyticfirst-principles Disclosure StatementNo potential conflict of interest was reported by the authors.Additional informationFundingThis work was supported by the Key Projects of Support Program for Outstanding Young Talents in Colledges and Universities of Anhui Province (Grant No. gxyq2022018), the Key Technologies R&D Program of Anhui Province of China (Grant No. 202104a05020033), the Opening Project of State Key Laboratory of High Performance Ceramics and Superfine Microstructure (Grant No. SKL 2020003SIC), and the Talent Introduction Project of Anhui University of Science and Technology.