Tailoring the Structure, Electronic and Optical Properties of PEO/CuO/In2O3 New Structures for Flexible Electronics and Optics Approaches

Abstract

The new polyethylene oxide PEO–copper oxide CuO–indium oxide In 2 O 3 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–In 2 O 3 structures are studied by using DFT at the B3LYP level with basis set SDD. The electronic characteristics at issue contain total energy, co-hesive energy, HOMO, LUMO, ionization potential, energy gap, softness, electronic affinity, hardness, electronegativity