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Proceedings Paper

Electronic and optical properties of functionalized polyaromatic hydrocarbons: a computational investigation on perfluorinated circumacenes
Author(s): Roberto Cardia; Giuliano Malloci; Giovanni Serra; Andrea Bosin; Giancarlo Cappellini
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Paper Abstract

We report a systematic computational investigation on the electronic and optical properties of some representive polyaromatic hydrocarbons of interest for solid-state applications. We focus in particular on the five first members of the circumacenes family (i.e., coronene, ovalene, circumanthracene, circumtetracene, and circumpentacene). For the isolated gas-phase molecules we performed all-electrons Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) calculations with a localized Gaussian basis-set and the hybrid exchange-correlation functional B3LYP. We quantified the effect of the complete substitution of peripheral hydrogen atoms with fluorine atoms for a series of key molecular properties relevant for molecular electronics and photonics: electron affinities, ionization energies, quasi-particle energy-gaps, optical absorption spectra, and exciton binding energies. We discuss the possible implications of the general trends observed with respect to both fundamental research and opto-electronic applications.

Paper Details

Date Published: 27 April 2016
PDF: 8 pages
Proc. SPIE 9895, Organic Photonics VII, 98950D (27 April 2016); doi: 10.1117/12.2229744
Show Author Affiliations
Roberto Cardia, Univ. degli Studi di Cagliari (Italy)
Cittadella Univ. (Italy)
Giuliano Malloci, Univ. degli Studi di Cagliari (Italy)
Cittadella Univ. (Italy)
Giovanni Serra, Univ. degli Studi di Cagliari (Italy)
Andrea Bosin, Univ. degli Studi di Cagliari (Italy)
Giancarlo Cappellini, Univ. degli Studi di Cagliari (Italy)
Cittadella Univ. (Italy)


Published in SPIE Proceedings Vol. 9895:
Organic Photonics VII
David Cheyns; Pierre M. Beaujuge; Volker van Elsbergen; Jean-Charles Ribierre, Editor(s)

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