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Huda Bukheet Hassan, Hayder M. Abduljalil, and Ahmed Hashim
Tailoring the Structure, Electronic and Optical Properties of PEO/CuO/In2O3 New Structures for Flexible Electronics and Optics Approaches
0941–0950 (2022)

PACS numbers: 71.15.Nc, 71.20.Rv, 78.30.Jw, 78.40.Me, 78.67.Sc, 81.07.Pr, 85.65.+h

The new polyethylene oxide PEO–copper oxide CuO–indium oxide In2O3 structures are designed to use in various optics and electronics approaches. The structure, optical and electronic properties as well as optimized geometry for PEO–CuO–In2O3 structures are studied by using DFT at the B3LYP level with basis set SDD. The electronic characteristics at issue contain total energy, cohesive energy, HOMO, LUMO, ionization potential, energy gap, softness, electronic affinity, hardness, electronegativity, and electrophilicity. The results indicate that the optical and electronic properties of PEO are enhanced with adding of the CuO/In2O3 nanostructures. The energy gap is found of 8.06 eV for pure PEO and 2.35 eV for PEO–CuO–In2O3 nanostructures. Finally, the results of studied characteristics show that the PEO–CuO–In2O3 structures can be used in different low-cost and flexible-optoelectronics applications.

Key words: In2O3, CuO, PEO, optical characteristics, electronics fields, DFT, DFT–B3LYP/SDD level of calculations.

https://doi.org/10.15407/nnn.20.04.941

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