Design, structural and electronic properties of PVA/SeO2 structure: DFT study.

The most widely hybrid functional, (B3LYP) (Becke's3 parameter exchange correlation functional which uses 3 parameters) with LanL2DZ (DFT) (Density functional theory) was proved its cogency in computing the optimization of geometry and determining the parameters of geometrical (angles and bonds length) of (PVA-SeO₂-SiC) nanocomposites. The structural stability and electronics properties of the nanoparticle were calculated by energy, HOMO-LUMO gap, ionization potentials and electron affinity. The absorbance of polyvinyl alcohol (PVA) increases with an adding (SeO₂) nanoparticles. The results of structure and electronics characteristics for (PVA-SeO₂-SiC) structures indicated that the designed structures have energy gap (2.231eV). The ultraviolet–visible (UV–Vis) range (400–700 nm) optical behavior of Nano composite consisted of poly (poly (vinyl alcohol) and (SeO₂) was studied for optoelectronic device applications. [ABSTRACT FROM AUTHOR]