Abstract
The microstructure of thin films fabricated from a novel TiO2-bromocresol green derivatives dye (BcG) and glycine (Gly) hybrid nanocomposite [BcG + Gly/TiO2]HNC via a physical vapor deposition (PVD) method. FTIR, UV–Vis, SEM, and optical properties are a few of the characterization techniques that have been implemented. Experimental and computational methods, and time-dependent density functional theory (TD-DFT), are employed to examine the isolated molecule of the hybrid nanoblend [BcG + Gly]HNB/Iso and the hybrid nanocomposite [BcG + Gly/TiO2]HNC. The mean crystalline size of the hybrid nanoblend [BcG + Gly]HNB/Iso and the hybrid nanocomposite [BcG + Gly/TiO2]HNC are 156.13 nm and 298.66 nm. The indirect optical energy band gaps of hybrid nanoblend and nanocomposite films are 3.425 eV and 2.248 eV, as determined by Tauc's equation, as the experimental part. Also, the TD-DFT calculations for the hybrid nanoblend and nanocomposite of isolated molecules are 3.354 eV and 2.224 eV, respectively, for DMol3/CASTEP methods. The experimental value of the thin films closely corresponds to the simulated optical parameter values acquired by DMol3/CASTEP in TD-DFT for the isolated molecules of the nanoblend and nanocomposites. Solar cell and optoelectronic applications could benefit greatly from the [BcG + Gly]HNB/Iso and nanocomposite [BcG + Gly/TiO2]HNC films.