Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack

Article

关键词: WALLED CARBON NANOTUBES;    MOLECULAR-DYNAMICS;    LIQUID-CRYSTAL;    COLUMNS;    TRANSPORT;    GRAPHENE;    PHASE;    FILMS;    FIELD;    AMBER;   

DOI  :  10.1103/PhysRevB.96.245401

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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