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Geometry Optimization, Optical and Electronic Characteristics of Novel PVA/PEO/SiC Structure for Electronics Applications

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Abstract

Present study deals with the electronic properties and optimized geometry for (PVA-PEO-SiC)(56Atom) by using DFT at B3LYP level with bases set LanL2DZ for electronic, photonic and optic applications. The electronic characteristic which contain total energy, cohesive energy, HOMO, LUMO), ionization potential, energy gap, softness, electronic affinity, hardness, electronegativity and electrophilicity. The spectroscopic properties (IR, NMR and UV) for (PVA-PEO-SiC)(56Atom)were investigated at the same large level of theory. DFT calculations of1H NMR chemical shifts on(PVA-PEO-SiC)(56Atom) showed a higher shielding of PEO. The results indicate to the PVA-PEO-SiC have excellent optical and electronic properties with low energy band gap which make it suitable for various optoelectronics applications.

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

    Hind Ahmed & Ahmed Hashim

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  1. Hind Ahmed
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  2. Ahmed Hashim
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Correspondence to Ahmed Hashim.

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Ahmed, H., Hashim, A. Geometry Optimization, Optical and Electronic Characteristics of Novel PVA/PEO/SiC Structure for Electronics Applications. Silicon 13, 2639–2644 (2021). https://doi.org/10.1007/s12633-020-00620-0

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