The reorganization energies of positive and negative charge carrier in anthradithiophene (ADT) were calculated. An analysis of vibrational structure of the lowest ionization band in the gas phase photoelectron spectrum and density functional calculations were used to determine the hole reorganizational energy of ADT. Various clusters and dimers of ADT molecules were analyzed to study the effect of molecular packing on the electron and hole intermolecular transfer integrals. Results show that the intrinsic electronic structure, the intermolecular interactions and the relevant intramolecular vibrational modes in ADT are similar to those in pentacene.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry