Investigation of the effect of strontium substitution in bismuth ferrites for enhanced structural and optical properties using experimental and DFT approaches

BiFeO ₃ doped with Sr, having the composition Bi _1-xSr _xFeO ₃ (0.00 ≤ x ≤ 0.20), was synthesized using the auto-combustion method. Various characterization techniques were employed to investigate the structural, morphological, and optical properties. X-ray diffraction (XRD) patterns confirmed that the materials exhibit a distorted rhombohedral structure with the space group R3 c. The average crystallite size was determined to be in the range of 18–28 nm. A decrease in the lattice parameters was observed due to the contraction of the unit cell volume (373.83–371.49 Å) caused by Sr doping. Scanning electron microscopy (SEM) images revealed a reduction in grain size, suggesting the suppression of grain growth with Sr doping. Fourier-transform infrared (FTIR) studies identified two strong peaks at 552 cm ⁻¹ and 449 cm ⁻¹, confirming the perovskite structure of the materials. The optical band gap was found to decrease from 2.14 eV to 2.05 eV with increasing Sr concentration. Theoretical calculations of electronic and optical properties using density functional theory (DFT) were conducted. The calculated direct optical band gaps (2.0 eV, 2.22 eV, 2.1 eV, and 2.09 eV) for Bi _1-xSr _xFeO ₃ samples at doping levels x = 0.0, 0.10, 0.15, and 0.20, respectively, were in good agreement with the experimental results. These findings provide valuable insights into the tunability of electronic and optical properties in Sr-doped BiFeO ₃, making them promising candidates for various technological applications.