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Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties

Sanyal, Somananda and Manna, Arun K and Pati, Swapan K (2014) Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties. In: CHEMPHYSCHEM, 15 (5). pp. 885-893.

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Official URL: http://dx.doi.org/10.1002/cphc.201301050


Chemical functionalization of various hydrocarbons, such as coronene, corannulene, and so forth, shows good promise in electronics applications because of their tunable optoelectronic properties. By using quantum chemical calculations, we have investigated the changes in the corannulene buckybowl structure, which greatly affect its electronic and optical properties when functionalized with different electron-withdrawing imide groups. We find that the chemical nature and position of functional groups strongly regulate the stacking geometry, -stacking interactions, and electronic structure. Herein, a range of optoelectronic properties and structure-property relationships of various imide-functionalized corannulenes are explored and rationalized in detail. In terms of carrier mobility, we find that the functionalization strongly affects the reorganization energy of corannulene, while the enhanced stacking improves hopping integrals, favoring the carrier mobility of crystals of pentafluorophenylcorannulene-5-monoimide. The study shows a host of emerging optoelectronic properties and enhancements in the charge-transport characteristics of functionalized corannulene, which may find possible semiconductor and electronics applications.

Item Type: Journal Article
Additional Information: copyright for this article belongs to WILEY-V C H VERLAG GMBH, BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
Keywords: charge transfer; charge-carrier mobility; corannulenes; density functional calculations; optical properties; semiconductors
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 27 May 2014 07:49
Last Modified: 27 May 2014 07:49
URI: http://eprints.iisc.ac.in/id/eprint/49016

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