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Analysis of Structural and Electronic Properties of Novel (PMMA/Al2O3, PMMA/Al2O3-Ag, PMMA/ZrO2, PMMA/ZrO2-Ag, PMMA-Ag) Nanocomposites for Low Cost Electronics and Optics Applications

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Abstract

In this paper, the effect of (Al2O3, ZrO2, Ag, Al2O3-Ag, ZrO2-Ag) nanoparticles on the optimized geometrical parameters and electronic properties of poly-methylmethacrylate has been investigated for first time. The optimization parameters included both bonds angles and bonds length. The electronic properties included the (lower unoccupied molecular orbital energy (ELUMO), high occupied molecular orbital energy (EHOMO), energy gap (Eg), ionization potential (IE), electron affinity (EA), electronegativity (χ), electrochemical hardness H, electronic softness S total energy, total dipole moment and Average polarizability). The results showed that the addition of nanoparticles has a direct impact on all the properties of the molecules studied. The increase in the number of atoms leads to decreased energy gap from 7.0329 to 2.7689 eV. The ionization potential and electron affinity decrease with increasing of atoms number for structures. The produced nanocomposites have different applications in many fields such as: gas sensors, solar cells, diodes, UV shielding, lasers, optoelectronics, medical application, dental filling…etc.

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  1. Department of Physics, College of Science, University of Babylon, Babylon, Iraq

    Angham Hazim & Hayder M. Abduljalil

  2. Department of Physics, College of Education for Pure Sciences, University of Babylon, Babylon, Iraq

    Ahmed Hashim

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Hazim, A., Abduljalil, H.M. & Hashim, A. Analysis of Structural and Electronic Properties of Novel (PMMA/Al2O3, PMMA/Al2O3-Ag, PMMA/ZrO2, PMMA/ZrO2-Ag, PMMA-Ag) Nanocomposites for Low Cost Electronics and Optics Applications. Trans. Electr. Electron. Mater. 21, 48–67 (2020). https://doi.org/10.1007/s42341-019-00148-0

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  • DOI: https://doi.org/10.1007/s42341-019-00148-0

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