Novel D-π-A organic dyes based on thieno[2,3-b]indole for efficient dye-sensitized solar cells: DFT and TD-DFT study,

Abstract

In this study, we evaluate the characteristics of new four dyes based on the 8-alkyl-8H-thieno [2,3-b] indole using DFT and TD-DFT quantum chemistry approach. This study mainly explores the impact of various changes of the π-conjugated D-π-A type organic dyes on the optoelectronic properties (λmax, EHOMO, ELUMO, Egap) as well as on the photovoltaic properties. The functional B3LYP and the 6-31G (d, p) basis set have been used to determine the optimized structures and the electronic properties (EHOMO, ELUMO, Egap). On the other hand, PBE0 functional was used to describe optoelectronic properties such as the UV-visible spectrum for the various compounds studied. The calculated results reveal that dye M4 can be used as a potential sensitizer for TiO2 nanocrystalline solar cells due to its best electronic and optical properties and good photovoltaic parameters.