Computational study of new azo dyes with different anchoring groups for dye-sensitised solar cells

ABSTRACT

Some of new azo dyes with different anchoring groups, such as biscarbodithiolic acid, hydroxamic acid, phosphonic acid, carboxcylic acid and sulfonic acid have been investigated theoretically to evaluate the effects of various anchoring groups on the optical and electronic properties of the dyes in dye-sensitised solar cells. Optical and electronic properties, UV–Vis absorption spectra, light-harvesting efficiency, lifetime of the excited state, chemical hardness and lowest unoccupied molecular orbital (LUMO) orbital weight of the dyes on the anchoring groups, have been studied to shed light on how the various anchoring groups influence the properties of the dyes. The biscarbodithiolic acid-based dye shows the longest maximum absorption wavelength and the widest absorption spectra together with the highest light-harvesting efficiency, the longest lifetime of the excited state and the highest the LUMO orbital weight of the dye on the atoms of the anchoring group, suggesting the good ability in electron injection. Theoretical calculations have been also performed on the adsorption of these dyes on the TiO₂ anatase (101) surface. These results show that the biscarbodithiolic acid-based dye has the highest adsorption energy and the largest negative shift of the conduction band of TiO₂ due to the adsorption of the dye onto the TiO₂.

Graphical Abstract

KEYWORDS:

• Dye-sensitised solar cells
• TDDFT
• electronic structure
• optical properties
• TiO₂

Acknowledgments

The authors would like to thank Dr Sabzyan for providing them with hardware and software facilities.

Disclosure statement

No potential conflict of interest was reported by the authors.