Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack

Bag, Saientan ; Maiti, Prabal K. (2017) Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack Physical Review B: Condensed Matter and Materials Physics, 96 (24). Article ID 245401. ISSN 2469-9950

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Official URL: https://journals.aps.org/prb/abstract/10.1103/Phys...

Related URL: http://dx.doi.org/10.1103/PhysRevB.96.245401


Achieving high charge-carrier mobility is the holy grail of organic electronics. In this paper we report an ultrahigh charge-carrier mobility of 14.93cm2V−1s−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 ∼18Å, 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.

Item Type:Article
Source:Copyright of this article belongs to American Physical Society.
ID Code:113262
Deposited On:24 May 2018 06:10
Last Modified:24 May 2018 06:10

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