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Doping effect of antimony on BaFeO3 perovskite oxide: optical, electronic, magnetic and thermoelectric properties
Md Riad Khan1, Sanzida Naznin Mim1, Zihad Hossain1
1Department of Physics, Pabna University of Science and Technology Pabna-6600 Bangladesh lokman.cu12@gmail.com.
Abstract:
Perovskite oxides have attracted significant attention in contemporary research due to their tunable properties achieved through doping. The concerns of toxicity with lead (Pb)-doped perovskites highlight the need for environmentally friendlier alternatives such as antimony (Sb)-doped perovskites. In this study, the electronic, magnetic, structural, optical and thermoelectric properties of Sb-doped BaFeO3 (BFO) are investigated using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) in conjunction with the Boltzmann transport theory. The doping levels considered are x = 0.125 and 0.25 for the composition of BaFe1-x Sb x O3. The DFT simulations reveal that Sb doping on BFO causes a slight lattice distortion but retains the cubic structure (space group 221-Pm3̄m), indicating the material's structural stability. The density of states at the Fermi level (E F) increased with Sb doping, indicating an enhanced carrier concentration. The computed optical characteristics reveal that pure BFO has strong ultraviolet absorption. In contrast, BaFe0.875Sb0.125O3 (12.5% Sb-doped BFO) and BaFe0.75Sb0.25O3 (25% Sb-doped BFO) show a progressive reduction with Sb substitutional doping, accompanied by a significant drop in the extinction coefficient and dielectric constant. The plasma frequency decreased from 3.372 eV (pure BFO) to 1.0548 eV (25% Sb-doped), indicating a reduction in free-carrier activity and metallic characteristics. The computed figure of merit (ZT ≈ 0.50) shows significant enhancement after 25% Sb doping. In addition, this study highlights that Sb doping on BFO greatly improves the dual tunability of optical transparency and thermoelectric efficiency through substitutional doping.
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