Synthesis, characterization and density Functional theory (DFT) study of LaCeO3

Nanosized perovskite oxide of LaCeO3 was synthesized using the EDTA-citrate method and calcined at 600 °C for 5 h. The white powder obtained from synthesis was characterized using X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Raman Spectroscopy, and UV–Vis Diffuse Reflectance Spectroscopy (UV–Vis DRS) Analysis. The developed perovskite can be used as catalyst in soot oxidation, VOC oxidation, and photo thermal reactions, and materials in solar cells, sensors and fuel cell. XRD analysis confirms the crystalline nature of the perovskite with a predominantly cubic fluorite structure. Morphological studies concluded that the LaCeO3 perovskite has a crystalline microstructure with a large number of honeycomb-like macropores with a minor crystalline phase. UV–Vis DRS tells us that the absorbance acquired can be attributed to the variations in the composition of Ce. Tauc plot allotted based on the data obtained from UV–vis Spectroscopy gave an energy band gap of 3.15 eV, signifying that the material may be classified as a semiconductor. Raman Spectroscopy tells us that the sharp peak obtained at 446 cm−1 corresponds to the stretching of the Ce-O bond. XPS analysis corresponds to La 3d with binding energy gap of 3.3 eV, Ce 3d with redox ratio 49.88% and O 1 s peak with surface oxygen vacancy ratio of 65.5%. DFT analysis of the sample result in direct band gap of 0.802 eV and indirect band gap of 1.716 eV.