Tailoring the structural and electro-optical properties of avisible-light emitting BaZrO3 photocatalyst: integrating DFT and comprehensive experimental analysis

Abstract

In the present work, the synthesis of BaZrO₃ nano-ceramics is explored through flash combustion utilizing glycine as a fuel. The resulting nanoparticles exhibit a cubic Pmm space group and a spherical morphology with an average size of 45.31 nm. XRD and EDAX verify the integrity of the phase. FTIR and Raman spectroscopy is used to analyze the molecular bonds and their vibrations, while XPS reveals surface compositions and oxidation states. The electro-optical properties of BaZrO₃ are explored through UV-Vis spectroscopy and electronic band structure analysis. The Tauc plot displays a pair of band gaps, with values of 3.08 eV and 3.84 eV, corresponding to indirect and direct characteristics. BaZrO₃ demonstrates photocatalytic potential with a degradation efficiency of approximately 36.41% for rhodamine B under visible light. Electronic band structure analysis reveals an indirect band gap of 3.05 eV in BaZrO₃. The Bader analysis emphasizes the pronounced covalent characteristics present in the Zr–O bond. Photoluminescence spectra exhibit electronic transitions with a peak observed at 420.57 nm (∼2.94 eV), suggesting activity within the violet light spectrum. The CIE chromaticity coordinates imply prospective uses in the manufacture of violet-blue LEDs. These findings underscore the tailored properties of BaZrO₃ nano-ceramics, showcasing their versatility for various applications, notably in advanced optoelectronic devices.