Abstract
Excited states of dicyanovinyl-substituted oligothiophenes are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. By varying the number of oligomer repeat units, we investigate the effects of resonant-antiresonant transition coupling, dynamical screening, and molecular conformations on calculated excitations. We find that the full dynamically screened Bethe-Salpeter equation yields absorption and emission energies in good agreement with experimental data. The effect of resonant-antiresonant coupling on the first singlet π → π* excitation monotonically decreases with increasing size of the molecule, while dynamical screening effects uniformly lower the excitation energies.
Original language | English |
---|---|
Pages (from-to) | 997-1002 |
Number of pages | 6 |
Journal | Journal of Chemical Theory and Computation |
Volume | 8 |
Issue number | 3 |
DOIs | |
Publication status | Published - 13 Mar 2012 |
Externally published | Yes |