ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Exploring the application and simulated TD-DFT of nano hybrid nanocomposite bromocresol green derivatives dye and glycine with titanium oxide nanoparticles

Nasser Almutlaq and Ahmed F. Al-Hossainy

Physics Department, Faculty of Science, Northern Border University, Arar, Saudi Arabia

E-mail: Nasser.Almutlaq@nbu.edu.sa

Received: 8 February 2024  Accepted: 13 May 2024

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 is 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.

Keywords: [BcG + Gly]HNB and [BcG + Gly/TiO2]HNC Nanocomposite; Thin films; DMOl3 and CASTEP methods; Optical properties

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03532-0

Chemical Papers 78 (10) 6159–6178 (2024)