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Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack

Bag, Saientan and Maiti, Prabal K (2017) Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack. In: PHYSICAL REVIEW B, 96 (24).

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

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.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 23 Dec 2017 06:16
Last Modified: 23 Dec 2017 06:16
URI: http://eprints.iisc.ac.in/id/eprint/58506

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