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Theoretical study on photoelectric property of ruthenium complex dye-sensitizer

QI-YING XIA1,* , KARUPPASAMY AYYANAR2, XUE-HAI JU2,*

Affiliation

  1. School of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, P. R. China
  2. School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China

Abstract

DFT and TD-DFT calculations were performed on the modified polypyridyl ruthenium complexes. Influences of substituent groups on the electronic structures, optoelectronic properties and charge redistributions were probed. The results show that the ELUMO levels of all the modified dyes are between –1.01 to 0.19 eV, endowing sufficient thermodynamic driving force for charge injection to the TiO2 conduction band (–4.0 eV). The EHOMO energy level of the dyes are in the narrow range of –4.77 to –4.15, ensuring an efficiently regeneration of dyes through the recapture of the injected electrons I– to the oxidized sensitizers. This driving force is efficiently improved in 8 in comparison with the prototype cis-bis(isothiocyanato)bis(2,2ʹ-bipyridyl-4,4ʹ-dicarboxylato) ruthenium(II) (N3). The attachment of amino group to the thiophene ring in 10 not only dramatically increases the adsorption strength but also causes a large red-shift. It is expected that the modified complexes have higher light harvesting efficiency than the prototype N3..

Keywords

Dye sensitized solar cells (DSSCs), Sensitizers, Density functional theory, Absorption spectrum, Red shift, Excited state, Electron donating groups.

Submitted at: April 26, 2024
Accepted at: Oct. 7, 2024

Citation

QI-YING XIA, KARUPPASAMY AYYANAR, XUE-HAI JU, Theoretical study on photoelectric property of ruthenium complex dye-sensitizer, Journal of Optoelectronics and Advanced Materials Vol. 26, Iss. 9-10, pp. 376-380 (2024)