Tailoring the design, structure and spectroscopic characteristics of SiC/CuO doped transparent polymer for photonics and quantum nanoelectronics fields

摘要

Abstract In present work, the nanostructures of silicon carbide(SiC) and copper oxide(CuO) doped transparent polymer(PVA) were designed to employ in various nanosemiconductors and optics devices with excellent optical and electronic properties compared of others nanosystems. The optimized geometrical parameters, electronic and spectroscopic properties of PVA/SiC/CuO nanostructures were investigated. The optimization parameters included both bonds and angles. The structural and electronic properties involved the (total energy, electronic state, energy gap, electrochemical hardness, electronic softness and electrophilicity) as well as spectral properties, which involved IR and UV–Visible. The results showed good obtained relax for nanocomposites from the used density functional theory (DFT). The results indicated that the nanocomposites have high electronic softness and electrophilicity with lower electrochemical hardness. The addition of SiC leads to decrease the energy gap from 7.184 to 2.604 eV while the addition of CuO reduces the energy gap from 7.184 to 4.229 eV, these global results gave important electronic applications. Finally, the obtained results showed that the PVA/SiC/CuO nonocomposites have good structure, optical and electronic properties which make them can be useful as nanosemiconductors materials to use in many nanoelectronics and optics applications.