DFT and TD-DFT optoelectronic study on hybrid alizarin-carbazol based dyes incorporated on titanium dioxide (TiO₂) for dye sensitized solar cell application

چکیده مقاله

The optical, electronic and structural properties of six hybrid alizarin-carbazol based dyes with different π-spacers before and after binding to a TiO₂ were studied in detail by using DFT and TD-DFT calculations to understand their application in dye-sensitized solar cells (DSSCs). On the basis of the isolated dyes, energy levels, frontier molecular orbitals, optical properties, and the interactions of dyes and TiO₂ semiconductors were investigated. Our results show that the photophysical and photo-electrochemical properties of designed dyes were improved by introduction of electron-rich heterocyclic rings as a π-spacer moiety, which led to a reduction in the designed dyes band gap and as a result of light absorption spectra red-shifting and the DSSCs energy conversion efficiency. This study is expected to give perspectives for future developments and optimization of new and more efficient organic dyes for DSSCs. © 2024 Elsevier B.V.