Abstract
Charge transport properties of a columnar mesophase of carbazole macrocycles are analyzed. Realistic morphologies are sampled using all-atom molecular dynamics simulations while charge transport is simulated using the kinetic Monte Carlo method with transfer rates obtained from the high temperature nonadiabatic limit of Marcus theory. It is shown that the molecular design with side chains pointing inside the macrocycle allows close approach between molecules of neighboring columns, thus enabling three-dimensional transport and helping to circumvent charge trapping on structural defects.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
