Exploring the application of nano hybrid nanocomposite bromocresol green and glutamine: An experimental and simulated TD-DFT study

Abstract

Synthesized and fabricated as a thin film utilizing the Sol-Gel spin coating instrument, a novel ZnO-bromocresol green dye (BG) and glutamine amino acid (GA) hybrid nanocomposite [BG+GA/ZnO]HNC was produced. FTIR, UV–Vis, SEM, and optical properties are some of the characterization techniques that have been implemented. Experimental and time-dependent density functional theory (TD-DFT), are employed to examine the [BG+GA/ZnO]HNC/Iso isolated hybrid nanocomposite. The MEP range in the isolated molecule phase and the mean diamond-shaped particle diameter were determined as -1.086 × 10−1 ≤[MEP]≤ 2.665 × 10−1 and 52.68 nm for the hybrid nanocomposite [BG+GA/ZnO]HN, respectively. The hybrid nanoblend and nanocomposite films have optical energy band gaps of 2.291 eV and 2.117 eV, respectively, as determined by Tauc's equation. Band gaps were determined as 1.633 eV and 2.213 eV according to the TD-DFT calculations (DMol3) for the hybrid nanoblend and nanocomposite of isolated molecules, respectively. Furthermore, the blend and composite films' optoelectrical parameters have been calculated. The experimental value of the thin films closely corresponds to the simulated optical parameter values acquired by CASTEP in DFT for the isolated molecules of the blend and nanocomposites. Solar cell and optoelectronic applications could benefit greatly from the [BG+GA]HNB and [BG+GA/ZnO]HNC films.