Synthesis, structural and optical properties of Fungal biosynthesized Cu2O nanoparticles doped Poly methyl methacrylate -co- Acrylonitrile copolymer nanocomposite films using experimental data and TD-DFT/DMOl³ computations

A fungal mycelium-free extract was used to biosynthesize CuO2 nanoparticles from Fusarium oxysporum at 100 ppm of copper sulfate. A poly(acrylonitrile-co-methylmethacrylate) (P(AN-co-MMA)) was prepared by a precipitation polymerization method. A Cu2O nanoparticle was added by ratios of 0.25, 0.20, 0.15, and 0.10 to copolymer weight and then deposited on glass substrates by using the dip-casting method to form hybrid nanocomposite thin film [P(AN-co-MMA)/Cu2O]HNC. The structural properties of the [P(AN-co-MMA)/Cu2O]HNC films are studied by different characterization techniques such as X-Ray Diffraction XRD, UV-Vis optical properties, and laser photoluminescence PL. Additionally, using density functional theory (DFT), optimization via TD-DFTD/Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP) was developed. The TD-DFT calculations accurately matched the observed XRD, and optical properties and validated the molecular structure of the examined materials. XRD pattern of the copolymer film shows that an amorphous structure is obtained. While a peak appeared at 2θ equal to 35.8º is for Cu2O nanoparticles. The average crystallite size of Cu2O nanocrystals and [P(AN-co-MMA)/Cu2O]HNC are about 78 nm and nm. Optical properties of the [P(AN-co-MMA)/Cu2O]HNC films at normal incidence of light in the wavelength range of 200–1100 nm are studied. The calculations of the direct energy gap show that it has changed from 4.15 eV for P(An-co-MMA) copolymer to 3.98 eV for 0.25 Cu2O nanocrystals loading. PL technique analyses indicated four emission peaks appeared at 398 nm, 455 nm, 518 nm, and 702 nm for the hybrid nanocomposites while only one peak at 398 nm appeared for P(An-co-MMA) copolymer. The optical characteristics predicted by CASTEP in TD-DFT are in good agreement with the experimental values. The obtained results indicate that the [P(An-co-MMA)/Cu2O]HNC film is a good candidate in electronic devices to block UV radiations based on its band gap and optical characteristics.