Structural, Optical and Electronic Properties of Silicon Carbide Doped PVA/NiO for Low Cost Electronics Applications

This work aims to study of the effect of increase in an atoms numbers added to the (PVA-NiO-SiC) structures on the geometrical parameters, electronic and spectroscopic characteristics for low cost electronic applications by Gaussian 0.9 program with help of Gaussian View 0.5 using DFT with (LanL2DZ). The structural, electronic and optical properties included: energy gap, cohesive energy, chemical softness, electron affinity, ionization potential, chemical hardness, electronegativity, electrophilicity, density of states, IR spectra, UV spectra and Raman spectra. The results indicated to the increase in atoms numbers leads to decrease the cohesive energy, energy gap, and ionization potential. The UV-Vis spectra of small molecules are higher than larger molecules in intensity and moves toward cut off energy frequency for large molecules. The results indicated to the (PVA-NiO-SiC) structures can be useful for various optoelectronics fields like: electronic gates, diodes, photovoltaic devices, transistors...etc.