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Title: Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties
Authors: Sanyal, Somananda
Manna, Arun K.
Pati, Swapan Kumar
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Charge Transfer
Charge-Carrier Mobility
Density Functional Calculations
Optical Properties
Independent Chemical-Shifts
Kohn-Sham Eigenvalue
Geodesic Polyarenes
Coronene Bisimides
Perylene Imides
Issue Date: 2014
Publisher: Wiley-V C H Verlag Gmbh
Citation: Sanyal, S; Manna, AK; Pati, SK, Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties. Chemphyschem 2014, 15 (5) 885-893,
Abstract: 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.
Description: Restricted Access
ISSN: 1439-4235
Appears in Collections:Research Articles (Swapan Kumar Pati)

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