@article{ISI:000416943900007,
 abstract = {Achieving high charge-carrier mobility is the holy grail of organic
electronics. In this paper we report an ultrahigh charge-carrier
mobility of 14.93 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.},
 article-number = {245401},
 author = {Bag, Saientan and Maiti, Prabal K.},
 doi = {10.1103/PhysRevB.96.245401},
 eissn = {2469-9969},
 issn = {2469-9950},
 journal = {PHYSICAL REVIEW B},
 month = {DEC 4},
 number = {24},
 orcid-numbers = {Maiti, Prabal/0000-0002-9956-1136},
 researcherid-numbers = {Maiti, Prabal/B-6335-2009},
 times-cited = {4},
 title = {Ultrahigh charge carrier mobility in nanotube encapsulated coronene
stack},
 unique-id = {ISI:000416943900007},
 volume = {96},
 year = {2017}
}