Enhancing Charge Transport Using Boron and Nitrogen Substitutions into Triphenylene-Based Discotic Liquid Crystals.

ABSTRACT: The substitution of p-block heteroatoms into polyaromatic hydrocarbons offers the potential for introducing enhanced molecular properties and advancing material development for electro-optical applications. Using density functional theory, we characterize the substitution of boron and nitrogen atoms into a 2,3,6,7,10,11-hexakis(hexathiol)triphenylene (TTP) core, a precursor for a material with a discotic liquid crystal phase, to determine the strength of exciton dissociation and the influence doping has on the formation of a heterojunction with graphene. The substitution of nitrogen and boron into the TTP motif enables tunability of both electron and hole coupling between hetero- and homodyads. The coupling is found to far exceed that of TTP and varied transport behavior with different com

SUBMITTER: Brown PA 

PROVIDER: S-EPMC11017245 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature