Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye

Muhammad Zeeshan Mustafa; Riaz Hussain; Muhammad Durair Sajjad Haider; Ammara Fatima; Noureen Kanwal; Ajaz Hussain; Affiefa Yawer; Mirza Arfan Yawer; Khurshid Ayub

doi:10.1016/j.saa.2024.125329

Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye

Spectrochim Acta A Mol Biomol Spectrosc. 2025 Feb 15:327:125329. doi: 10.1016/j.saa.2024.125329. Epub 2024 Oct 24.

Authors

Muhammad Zeeshan Mustafa¹, Riaz Hussain², Muhammad Durair Sajjad Haider³, Ammara Fatima¹, Noureen Kanwal⁴, Ajaz Hussain⁵, Affiefa Yawer⁶, Mirza Arfan Yawer⁷, Khurshid Ayub⁸

Affiliations

¹ Department of Chemistry, Division of Science and Technology, University of Education Lahore, D. G. Khan Campus, Dera Ghazi Khan 32200, Pakistan.
² Department of Chemistry, Division of Science and Technology, University of Education Lahore, D. G. Khan Campus, Dera Ghazi Khan 32200, Pakistan. Electronic address: riaz.hussain@ue.edu.pk.
³ Department of Chemistry, Division of Science and Technology, University of Education Lahore, D. G. Khan Campus, Dera Ghazi Khan 32200, Pakistan. Electronic address: durairsajjad@gmail.com.
⁴ State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China. Electronic address: noureenkanwal9@mails.ucas.ac.cn.
⁵ Institute of Chemical Sciences, Bahauddin Zakariya University, Multan 60800, Pakistan. Electronic address: drajazhussain@bzu.edu.pk.
⁶ Faculty of Science, Kamenice 5 D29, RECETOX, Masaryk University, Brno 62500, Czech Republic.
⁷ Department of Chemistry, Division of Science and Technology, University of Education Lahore, D. G. Khan Campus, Dera Ghazi Khan 32200, Pakistan. Electronic address: mirza.yawer@ue.edu.pk.
⁸ Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad 22060, Pakistan. Electronic address: khurshid@cuiatd.edu.pk.

PMID: 39488914
DOI: 10.1016/j.saa.2024.125329

Abstract

Our study utilized an experimentally synthesized dye as a reference molecule, employing a donor-π linker-acceptor (D-π-A) framework for organic solar cells. The molecule featured a triazatruxene group linked with alkyl branches as the donor and ethynyl benzoic acid as the acceptor, connected through a derivative of benzothiadiazole as the π linker. To improve optoelectronic and photovoltaic properties, ten theoretically designed dyes (ZA1-ZA10) are proposed, differing from the reference (R) by modifying the terminal acceptor moiety. Various quantum analyses, including frontier molecular orbitals, optical properties, reorganization energies, binding energies, transition density matrices (TDM), molecular electrostatic potential (MEP), dipole moment, and density of states were carried out at DFT/B3LYP/6-31G(d,p). Ground state geometries revealed a co-planar morphology in ZA1-ZA10, facilitating efficient charge transportation. TDM and MEP illustrated improved electronic transitions in the excited states. Computational analyses revealed superior photovoltaic properties of ZA1-ZA10. Notably, ZA5 exhibited the most significant redshift (1021 nm) in absorption, lowest bandgap (1.44 eV), smallest transition energy (1.21 eV), least binding energy (0.23 eV), and improved charge mobilities. Results from the adsorption of ZA1-ZA10 on the TiO₂ layer confirmed their anchoring potential and effective injection of electrons to anatase (TiO₂)⁹. These significant outcomes promise the potential and novelty of our designed dyes for higher power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs).

Keywords: Benzothiadiazole; DSSCs; End-group modification; Molecular modeling; Triazatruxene.