Ultrahigh Charge Carrier Mobility in Nanotube Encapsulated Coronene Stack

Abstract

Achieving high charge carrier mobility is the holy grail of organic electronics. In this letter we report a record charge carrier mobility of 14.93 cm$^2$ V$^{-1}$s$^{-1}$ through a coronene stack encapsulated in a single walled carbon nanotube (CNT) by using a multiscale modeling technique which combines MD simulations, first principle calculations and Kinetic Monte Carlo simulations. For the 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 $\sim $18 {\AA} 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.