Investigation of structure, morphology, dielectric, and optoelectronic properties of La-doped BaZrO3: experimental and DFT analysis

• Published in: Journal of materials science. Materials in electronics 2024-11, Vol.35 (33), p.2110, Article 2110
• Main Authors: Ayyaz, Ahmad, Murtaza, G., Alkhaldi, Huda, Alhummiany, Haya, Ahmed, Akhlaq, Abd-Rabboh, Hisham S. M., Mahmood, Q., Al-Buriahi, M. S., Ali, H. Elhosiny
• Format: Article
• Language: English
• Subjects: Absorptivity; Barium zirconates; Characterization and Evaluation of Materials; Chemistry and Materials Science; Cubic lattice; Density functional theory; Electrochemical impedance spectroscopy; Electron microscopes; Energy gap; Field emission; Fourier transforms; Grain size; Infrared analysis; Infrared spectroscopy; Lattice parameters; Materials Science; Morphology; Optical and Electronic Materials; Optical properties; Optoelectronics; Photovoltaic cells; Refractivity; Spectrum analysis
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-024-13878-6

In this work, Ba 1-x La x ZrO 3 ( x  = 0, 0.04, 0.08, 0.12, 0.16) samples were prepared using a solid-state reaction method. The analysis of XRD patterns ensured the cubic structures with space group Pm3m and lattice parameters by Rietveld refinement. The density functional theory (DFT) has been employed to study the electronic band structure and density of states. The field emission scanning electron microscope (FESEM) is used to investigate the surface morphology of studied samples and calculate the average grain size in the 0.2 to 0.8 µm range. Fourier transform infrared (FTIR) spectroscopy observes the existence of functional bonding in all samples. The dielectric and impedance measurements have been carried out using electrochemical impedance spectroscopy (EIS) in the high-frequency region. The electronic and optical of pure BaZrO 3 and Ba 1-x La x ZrO 3 ( x  = 0.12) are computed by density functional theory (DFT) calculations. The BaZrO 3 has an indirect band gap of 3.52 eV, whereas Ba 1-x La x ZrO 3 ( x  = 0.12) reveals a direct band gap of 3.36 eV. The band gap transitions from an indirect to a direct band gap with La-doping. The optical characteristics, such as dielectric constants, absorption coefficient, reflection, refractive index, optical conductivity, and optical loss, are investigated, and Ba 1-x La x ZrO 3 ( x  = 0.12) responds optically well to the ultraviolet range. This analysis suggests that Ba 1-x La x ZrO 3 is a suitable candidate for UV-based photovoltaics and photodetectors.