DFT study on tunable electronic and adsorption properties of poly(vinyl alcohol)/copper oxide/graphene oxide hybrid nanostructures (opens in new tab)

The rapid development of nanoelectronics and environmental monitoring requires multifunctional polymeric materials with tailored electronic properties. In this work, Density Functional Theory (DFT) calculations at the B3LYP/LanL2DZ level are used to investigate the structural and electronic properties of poly(vinyl alcohol) (PVA) nanocomposites incorporating copper oxide (CuO) and graphene oxide (GO). The incorporation of CuO and GO significantly reduces the energy gap (ΔE) from 7.334 eV in p...