Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex.

Discotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics, being favorable properties for photovoltaic (PV) applications. We present a detailed study of the electronic and vibrational properties of the prototypic 1:1 mixture of discotic 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) and 2,4,7-trinitro-9-fluorenone (TNF). It is shown that intermolecular charge transfer occurs in the ground state of the complex: a charge delocalization of about 10(-2) electron from the HAT6 core to TNF is deduced from both Raman and our previous NMR measurements [L.

Conformation, defects, and dynamics of a discotic liquid crystal and their influence on charge transport.

Future applications of discotic liquid crystals (DLCs) in electronic devices depend on a marked improvement of their conductivity properties. We present a study of 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) and show how local conformation, structural defects, and thermal motions on the picosecond time scale strongly affect the efficient charge transport in DLCs. A direct and successful comparison of classical molecular dynamics (MD) simulations with both neutron powder diffraction and quasielastic neutron scattering (QENS) give a full insight into the structural and dynamical properties of HAT6.