A study of the density functional methods on the photoabsorption of Bodipy dyes

• Pure exchange-correlation functionals fail to describe the optical features of Bodipy molecules.
• The long-range part of exact exchange has a significant effect on the HOMO–LUMO gaps.
• The calculated absorption thresholds blue-shift by ∼200 meV in chloroform solution.
• HSE absorption spectra of Bodipy dyes compare well with the experimental results.

Tunability of the photoabsorption and directional charge injection characteristics of Bodipy-based dye molecules with different carbonyl groups make them promising candidates for photovoltaic applications. In order to study the effect of screening in the Coulomb interaction on the electronic and optical properties of two Bodipy derivatives, we have used linear response time-dependent and exact exchange hybrid density functional approaches. The effect of linear and non-linear solvation models on the electrochemical properties of the dyes has also been discussed.