Investigation of defect evolution in ceria thin films through spectroscopic and theoretical approaches

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Abstract
This study explores defect evolution in ceria thin films through combined experimental and theoretical approaches. Structural analyses confirm the retention of the cubic fluorite phase, with Raman spectra revealing additional features associated with oxygen vacancies and lattice disorder. Phonon lifetime evaluation indicates that vibrational stability is highly dependent on defect density and precursor concentration. Optical measurements show a progressive reduction in band gap energy, attributed to defect-induced states and variations in Urbach energy. Complementary DFT simulations demonstrate that oxygen vacancies create localized 4f levels, modify charge distribution, and stabilize mixed valence states of Ce 3+ /Ce 4+ . These findings highlight the strong interplay between structural defects, phonon dynamics, and electronic behavior in CeO 2 thin films.

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