Computational study of diketopyrrolopyrrole-based organic dyes for dye sensitized solar cell applications

- We studied four organic dyes incorporating DPPs moieties.
- Electron-deficient DPPs show great effect on spectra and electrochemical properties.
- Newly designed DPP-I show desirable energetic and spectroscopic parameters.
- We provide theoretical guidance for design of DPP dyes for DSSC optimizations.