Abstract
In this work, studying the effect of adding nanoparticles on the optimized geometrical parameters, electronic and spectroscopic properties of pure (PMMA), (PMMA-Al2O3), (PMMA-ZrO2), (PMMA-Al2O3-Ag) and (PMMA-ZrO2-Ag) nanocomposites were investigated. The electronic and structural properties involved the (energy gap, fermi energy, electrophilic index and chemical potential). The spectral properties included the IR and UV–Visible. The studied nanocomposites were designed by the Gaussian View 0.5 program then relaxed by performing the B3LYP-DFT hybrid functional together with SDD basis sets for nanocomposites) by Gaussian 0.9 package of programs to study and analyze of ground state and spectroscopic properties of structures. The values of energy gap showed that the Eg decreases and Fermi energy EF increases with adding of the nanoparticles to polymer. In general, most of the studied nanocomposites have direct electronic transition from the valence to conduction band with wavelength lies in the range of solar spectrum. Finally, studied nanocomposites can be used in many optoelectronics applications.
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