Structure and Dynamics of a Model Discotic Organic Conducting Material

Organic conducting materials exhibit promising functionalities, inducing hence a keen interest due to their potential use as a next generation photoconverters. However, unlike the more expensive inorganic analogues, the underlying properties that give rise to these advantages also cause organic materials to be inherently inefficient as...

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...

Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6), which is a model system for conducting devices in organic photocell applications. A density functional based computational study is reported...