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

TL;DR

This paper evaluates the performance of various density functional methods in predicting the photoabsorption properties of Bodipy dyes, which are promising for photovoltaic applications, considering screening effects and solvation models.

Contribution

It systematically compares different density functional approaches and solvation models to understand their impact on Bodipy dye properties.

Findings

Screening effects significantly influence electronic and optical properties.

Hybrid functionals improve accuracy of photoabsorption predictions.

Solvation models affect electrochemical property calculations.

Abstract

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.