Investigation electronic and optical properties of PVA-NiO-Ag nanocomposite utilizing density function theory

In this paper, new PVA-NiO-Ag (poly (vinyl alcohol)-tin oxide-silver) structures are designed for use in various modern and electronic approaches. The electronic properties and improved geometry of (PVA-NiO-Ag) were studied using DFT at the B3LYP level with SDD rule set for electronic and optical applications. It was noticed that the complete agreement between the values of links and angles calculated theoretically with the values calculated in practice, It is possible to influence all the properties of molecules and control them in a way that can be benefited from In many applications and fields, and that is by controlling the number of added atoms, And as it turns out in our research, the more number of atoms, we notice, for example, a decrease in the energy gap, coherent energy, and ionization potential.