Forth–back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical study†
Electronic structure calculations were performed to investigate the charge transport properties of hexathienocoronene (HTC) based molecules. The effective displacement of the charge carrier along the π-orbital of nearby molecules is calculated by monitoring the forth and back oscillations of the charge carrier through kinetic Monte Carlo simulation. The charge transport parameters such as charge transfer rate, mobility, hopping conductivity, localized charge density, time average effective mass and degeneracy pressure are calculated and used to study the charge transport mechanism in the studied molecules. The existence of degeneracy levels facilitates the charge transfer and is analyzed through degeneracy pressure. Theoretical results show that the site energy difference in the dynamically disordered system controls the forth–back oscillation of charge carrier and facilitates the unidirectional charge transport mechanism along the sequential localized sites. The ethyl substituted HTC has good hole and electron hopping conductivity of 415 and 894 S cm−1, respectively, whereas unsubstituted HTC has the small hole mobility of 0.06 cm2 V−1 s−1 which is due to large average effective mass of 1.42 × 10−28 kg.