Issues

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2021

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vol. 19 /

Issue 4

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Hind Ahmed and Ahmed Hashim
«Exploring the Optical, Electronic, and Spectroscopic Properties of Yttrium Oxide Doped PVA/PEG Blend for Low Cost and Lightweight Electronics Applications »
0841–0853 (2021)

PACS numbers: 71.15.Mb, 71.20.Rv, 76.60.-k, 78.30.-j, 78.40.-q, 78.67.Sc, 82.35.Np

This paper is focused on the structural, electronic, and spectroscopic properties of PVA–PEG–Yttrium oxide blend (64 atoms), by using density functional theory (DFT) at the B3LYP level with 6-311G basis set. All calculations are performed with Gaussian 09 program and Gaussian view 5.0.8 program. The geometric properties include improving geometric optimization of bonds and angles. As the electronic properties, there are considered such as ionization potential, electron affinity, chemical hardness, chemical softness, electronegativity, total energy, cohesive energy, energy gap, electrophilicity, and density of states (DOS). In addition, the spectral properties are involved (IR, Raman, NMR, and UV-Visible). The results show that the 6-311G basis sets are efficient and strongly suggested for heavy metals and give good relaxation for the structure. The results state that the yttrium oxide has the low LUMO–HOMO energy gap, and it gives more biological activity ratios. The obtained results indicate that the PVA–PEG–Yttrium oxide blend can be used in different fields for electronics and photonics applications.

Key words: PVA/PEG blend, Y₂O₃ admixture, NMR, spectral properties, DFT, 6-311G basis, electronics

https://doi.org/10.15407/nnn.19.04.841

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