Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack

Abstract

Achieving high charge-carrier mobility is the holy grail of organic electronics. In this paper we report an ultrahigh charge-carrier mobility of 14.93cm₂V₋₁s₋₁ through a coronene stack encapsulated in a single-walled carbon nanotube (CNT) by using a multiscale modeling technique which combines molecular dynamics simulations, first-principle calculations, and kinetic Monte Carlo simulations. For a CNT having a diameter of 1.56 nm we find a highly ordered defect-free organization of coronene molecules inside the CNT which is responsible for the high charge-carrier mobility. The encapsulated coronene molecules are correlated with a large correlation length of ∼18Å, which is independent of the length of the coronene column. Our simulation further suggests that coronene molecules can spontaneously enter the CNT, suggesting that the encapsulation is experimentally realizable.