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

Azo-guanidine-based novel molecules for dye-sensitized solar cell applications: a density functional theory study

Uzma Hashmat, Nasir Rasool, Samia Kausar, and Ataf A. Altaf

Department of Chemistry, Government College University, Faisalabad, Pakistan

E-mail: uzmahashmat06@gmail.com

Received: 27 August 2022  Accepted: 27 November 2022

Abstract:

To find out the efficient photosensitizers for dye-sensitized solar cells (DSSCs) applications, guanidine-based dyes [U18–U34] with structural modifications as D-π-A linkers are reported here. A density functional theory study was carried out to investigate their electronic and optical properties. These modifications had a great effect on excitation energies, oscillator strength, light harvesting efficiencies (LHE), and transition dipole moment (TDM) of dyes. The HOMO–LUMO energy gaps were suitable for the reduction and injection of an electron. The electronic and optical properties of dyes indicated efficient charge transfer and LHEs. The broad excitation spectra were obtained through TD-DFT and found in visible region due to presence of chromophoric group. The structural modification helped in the charge transfer phenomenon and results proved that functional groups (–OCH₃, –N(CH₃)₂, SH) at the para position of the phenyl ring of π-linker as an anchoring group making dyes competent and promising candidates for DSSCs.

Keywords: Guanidine; Dyes; Solar cells; Light harvesting; DFT

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-022-02606-1

Chemical Papers 77 (4) 2031–2038 (2023)