Effect of non-metallic X(X=F, N, S) and Cr co-doping on properties of BiFeO3: A first-principles study

摘要： In this study, the structural, magnetic, electric and optical properties in X (X=F, N, S) and Cr co-doped BiFeO3 (BFO) are calculated using the density functional theory. For Cr–X co-doping case, the structure of BFO undergo a phase transition from monoclinic to triclinic structure accompanying net magnetic moments of 5.92 μB, 6.04 μB and 7.80 μB, for Cr–F co-doping, Cr–N co-doping and Cr–S co-doping, respectively. The underlying physical mechanisms are the lattice distortions tunned by doping. The decreased Fe–O–Fe bond angles and Fe–O bond lengths will bring weak antiferromagnetism superexchange interaction. In addition, the band gaps of Cr–X co-doping cases are decreased from 2.20 eV (BFO bulk) to 1.31 eV and 1.80 eV for Cr–F co-doping and Cr–S co-doping, respectively, which are well for photovoltaic applications according to the well-known Shockley-Queisser criterion, suggesting a possible great improvement optical properties in Cr–X co-doped samples.