Effect of the chemical modifications of thiophene-based N3 dyes on the performance of dye-sensitized solar cells: A density functional theory study

- The effect of chemical modification on thiophene-based N3 dyes is studied.
- Theoretical studies are performed with DFT and TD-DFT.
- Increased electron-withdrawing ability of dyes facilitates charge transfer to TiO2.
- The charge transfer is unaffected when the conjugation length is extended.