Speaker
Description
Recent applications of indigo as a functional building block for organic electronics have renewed the interest in the chemical and physical properties of this molecule. We report on its electronic structure for the isolated molecule as well as for the bulk molecular crystal phases. Further we investigate the optical properties of the bulk phases. For the molecule we employ an optimally tuned range-separated hybrid functional_(OT-RSH) within density functional theory. For the bulk crystals we take into account the screening in the bulk by using an optimally tuned screened range-separated hybrid approach_(OT-SRSH). Regarding the optical properties of the bulk molecular phases we employ time-dependent density functional theory_(TDDFT) to calculate the absorption-spectra.
