Absorption spectra of n-acenes (n from 2 to 6, for naphthalene, anthracene, tetracene, pentacene, and hexacene, respectively) have been calculated using a newly developed code based on time-dependent density-functional theory. Our calculations show that absorption spectra and charge carrier mobility of acenes not only depend on the molecular identity but also on the molecular packing. By designing the interaction between metal substrates and the first layer of acene molecules, they can be packed in a face-to-face fashion instead of the conventional herringbone (face-to-edge) arrangement. Acenes in the cofacial packing would increase the pi-orbital overlap and thus enhance the charge mobility by maximizing electronic coupling between adjacent molecules. Absorption spectra of cofacially packed acenes have a better overlap with the solar spectrum, which allows harvesting more of the solar energy from red photons.

Molecular design of photoactive acenes for organic photovoltaics / Huang, L. P.; Rocca, D.; Baroni, S.; Gubbins, K. E.; Nardelli, M. B.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 130:19(2009), pp. 1-7. [10.1063/1.3133361]

Molecular design of photoactive acenes for organic photovoltaics

Rocca, D.;Baroni, S.;
2009-01-01

Abstract

Absorption spectra of n-acenes (n from 2 to 6, for naphthalene, anthracene, tetracene, pentacene, and hexacene, respectively) have been calculated using a newly developed code based on time-dependent density-functional theory. Our calculations show that absorption spectra and charge carrier mobility of acenes not only depend on the molecular identity but also on the molecular packing. By designing the interaction between metal substrates and the first layer of acene molecules, they can be packed in a face-to-face fashion instead of the conventional herringbone (face-to-edge) arrangement. Acenes in the cofacial packing would increase the pi-orbital overlap and thus enhance the charge mobility by maximizing electronic coupling between adjacent molecules. Absorption spectra of cofacially packed acenes have a better overlap with the solar spectrum, which allows harvesting more of the solar energy from red photons.
2009
130
19
1
7
194701
https://aip.scitation.org/doi/10.1063/1.3133361
Huang, L. P.; Rocca, D.; Baroni, S.; Gubbins, K. E.; Nardelli, M. B.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16183
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