Theoretical and experimental analyses of zinc manganite (ZnMn2O4) nanoparticles were carefully conducted for in-depth exploration of their electronic and optical properties. Nanosized particles, approximately 11–15 nm in size, were synthesized using a post-sintering assisted co-precipitation method. Theoretical calculations using Rietveld refinement were conducted to accurately predict crystal parameters and simulate XRD patterns consistent with experimental XRD observations. UV–visible absorption spectra and Tauc plot analysis indicated a bandgap ranging from 0.65 to 0.79 eV, while photoluminescence spectra revealed the most intense peak at 466 nm, possibly arising from exciton recombination processes or defect-related emissions. Density function theory (DFT) calculations were employed to compute the band structure and density of states of ZnMn2O4, resulting in a calculated bandgap of 0.73 eV, which aligned closely with the experimental findings. Moreover, DFT calculation identified atomic-level transitions responsible for absorption peaks in the material. Comprehensive evaluations of the mechanical and optical properties, integrating theoretical insights with experimental data, provided a holistic understanding of the intricate electronic and optical characteristics of ZnMn2O4. Furthermore, frequency and temperature-dependent dielectric properties demonstrated the MWS-type polarization effect. Besides, the activation energy of 0.582–0.553 eV, calculated using the Arrhenius plot, was good in accordance with our dielectric analysis, solidifying the potential of this nanomaterial for advanced optoelectronic applications.
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