Density Functional Theory Study Predicts Low Reorganization Energies for Azadipyrromethene-Based Metal Complexes.

Small internal reorganization energy is desirable for high-performance optoelectronic materials, as it facilitates both charge separation and charge transport. However, only a handful of n-type electron accepting materials are known to have small reorganization energies. Here, DFT calculations were performed to predict the reorganization energy of azadipyrromethene-based dyes and their complexes.