Experimental and Theoretical Characterization of Barium Titanate: Uncovering Structural, Optical, and Electronic Properties

In this work, a combination of experimental and computational techniques was used to investigate the structural, electronic, and optical properties of BaTiO3 ferroelectric material in its tetragonal form. The findings were carefully examined and discussed. The sol–gel combination electrospinning technique was employed to create the examined barium titanate nanofibers. The bandgap energy and structural characteristics of BT were analyzed using density functional theory (DFT) and four exchange-correlation (XC) techniques (PBE, PW91, PBEsol, and LDA). According to XRD and Raman investigations, BaTiO3 (BT) nanofibers exhibited a tetragonal phase structure, with no impurity phases detected. The direct and indirect bandgap energies of BT, measured at 3.22 and 3.01 eV, respectively, were found to be larger than the theoretically expected direct bandgap values, as determined by UV–vis study. It was demonstrated that the computed lattice constants matched the actual data, although the calculated lattice parameter c was slightly overestimated (by up to ∼1% deviation). This study provided a comprehensive understanding of BT properties, thereby highlighting its potential for versatile applications in both electronics and optoelectronics.