Collection of scientific works Nanosystems, nanomaterials, nanotechnologies Year 2023 Volume 21, Issue 1
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Batool Mohammed, Hind Ahmed, and Ahmed Hashim
Design and Augmentation of the Optical and Electronic Characteristics of BaTiO3-Nanostructures-Doped PVA/PEG for Electronics Nanodevices
0113–0123 (2023)

PACS numbers: 71.15.Mb, 71.20.-b, 78.30.-j, 78.40.-q, 78.67.Sc, 81.07.Pr, 82.35.Np

The present work aims to design of PVA/PEG/BaTiO3 nanostructures and investigating the structural, electronic, optical and thermal properties to use in future optics and electronics applications. The designed nanostructures have individual properties including low cost, lightweight, high corrosion resistance and good optical and electronic characteristics in comparison with other nanostructures. Using DFT with the hybrid functional B3LYP, the characteristics of PVA/PEG/BaTiO3 nanostructures are studied. The electronic characteristics include total energy, energies of HOMO and LUMO, ionization energy, energy gap, electronegativity, electron affinity, electronic softness, electrophilic index, electron density, electrostatic potential, density of states, dipole moment, polarizability, and IR-spectra. The thermal properties include thermal energy, enthalpy, specific heat, and entropy. The optical properties include the UV-spectra. The results indicate that the PVA/PEG/BaTiO3 nanostructures have energy gap equal to 1.705 eV with good optical, thermal and electronic properties, which make it be useful in the electronics and optics fields.

Key words: BaTiO3, DFT, energy gap, optical properties, polymer, electronics applications.

https://doi.org/10.15407/nnn.21.01.113

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