Journal
PHYSICAL REVIEW B
Volume 96, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.245401
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Funding
- Department of Science and Technology (DST), India
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Achieving high charge-carrier mobility is the holy grail of organic electronics. In this paper we report an ultrahigh 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 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 similar to 18 angstrom, 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.
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