Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission

Brana Coto P, Sharifzadeh S, Neaton JB, Thoss M (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Journal of Chemical Theory and Computation American Chemical Society

Book Volume: 11

Pages Range: 147--156

Volume: 11

Issue: 1

Journal Issue: 1

DOI: 10.1021/ct500510k

Abstract

The lowest-lying electronic excited states of pentacene and its oligomers are investigated using accurate multireference wave function methods (CASPT2/CASSCF) and the many-body Greens’s function approach (GW/BSE). The results obtained for dimers and trimers of different geometry reveal a complex electronic structure, which includes locally excited, charge transfer, and multiexciton states. For singlets of single-excitation character, both approaches yield excitation energies that are in good overall quantitative agreement. While the multiexciton states are located relatively high in energy in all systems investigated, charge transfer states exist in close proximity to the lowest-lying absorbing states. The implications of the results for the mechanisms of singlet fission in pentacene are discussed.

Authors with CRIS profile

Pedro Brana Coto Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien Michael Thoss Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials

Involved external institutions

University of California, Berkeley US United States (USA) (US)

How to cite

APA:

Brana Coto, P., Sharifzadeh, S., Neaton, J.B., & Thoss, M. (2015). Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission. Journal of Chemical Theory and Computation, 11(1), 147--156. https://doi.org/10.1021/ct500510k

MLA:

Brana Coto, Pedro, et al. "Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission." Journal of Chemical Theory and Computation 11.1 (2015): 147--156.

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