A comparative study of charge transport properties of halogenated (-Cl, F) triphenylene molecules

We represent density functional theory (DFT) study of charge transport in chlorinated and fluorinated triphenylene using Marcus theory. The geometrical properties such as reorganization energy, electron affinity and ionization potential for substituted triphenylene molecules has been calculated by using density functional theory. The large value of HOMO charge transfer integral, hole mobility has been calculated to be 0.211 eV and 1.015 cm2/V.sec, respectively for Cl-triphenylene, whereas 0.040 eV and 0.061 cm2/V.sec, respectively for F-triphenylene.