Journal
CHEMICAL PHYSICS
Volume 384, Issue 1-3, Pages 19-27Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2011.04.013
Keywords
PAHs; Electronic absorption; Charge-transport; Density functional theory; Time-dependent density functional theory
Funding
- Italian Institute of Technology (IIT)
- IDEA-AISBL
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Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study of the electronic, optical, and transport properties of oligoacenes, phenacenes, circumacenes, and oligorylenes. Using density functional theory (DFT) and time-dependent DFT we computed: (i) electron affinities and first ionization energies; (ii) quasiparticle correction to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap; (iii) molecular reorganization energies and (iv) electronic absorption spectra of neutral and +/- 1 charged systems. The excitonic effects are estimated by comparing the optical gap and the quasiparticle corrected HOMO-LUMO energy gap. For each molecular property computed, general trends as a function of molecular size and charge state are discussed. Overall, we find that circumacenes have the best transport properties, displaying a steeper decrease of the molecular reorganization energy at increasing sizes, while oligorylenes are much more efficient in absorbing low-energy photons in comparison to the other classes. (C) 2011 Elsevier B.V. All rights reserved.
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