Optical gap and fundamental gap of oligoynes and carbyne

Johannes Zirzlmeier, Stephen Schrettl, Jan C. Brauer, Emmanuel Contal, Laurent Vannay, Éric Brémond, Eike Jahnke, Dirk M. Guldi (), Clémence Corminboeuf (), Rik R. Tykwinski () and Holger Frauenrath ()
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Johannes Zirzlmeier: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Egerlandstraße 3
Stephen Schrettl: Laboratory of Macromolecular and Organic Materials, EPFL – STI – IMX – LMOM
Jan C. Brauer: Laboratory of Macromolecular and Organic Materials, EPFL – STI – IMX – LMOM
Emmanuel Contal: Laboratory of Macromolecular and Organic Materials, EPFL – STI – IMX – LMOM
Laurent Vannay: Institute of Chemical Science and Engineering, Computational Molecular Design Laboratory EPFL – SB – ISIC – LCMD, BCH 5312
Éric Brémond: Institute of Chemical Science and Engineering, Computational Molecular Design Laboratory EPFL – SB – ISIC – LCMD, BCH 5312
Eike Jahnke: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Dirk M. Guldi: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Egerlandstraße 3
Clémence Corminboeuf: Institute of Chemical Science and Engineering, Computational Molecular Design Laboratory EPFL – SB – ISIC – LCMD, BCH 5312
Rik R. Tykwinski: University of Alberta
Holger Frauenrath: Laboratory of Macromolecular and Organic Materials, EPFL – STI – IMX – LMOM

Nature Communications, 2020, vol. 11, issue 1, 1-10

Abstract: Abstract The optoelectronic properties of various carbon allotropes and nanomaterials have been well established, while the purely sp-hybridized carbyne remains synthetically inaccessible. Its properties have therefore frequently been extrapolated from those of defined oligomers. Most analyses have, however, focused on the main optical transitions in UV-Vis spectroscopy, neglecting the frequently observed weaker optical bands at significantly lower energies. Here, we report a systematic photophysical analysis as well as computations on two homologous series of oligoynes that allow us to elucidate the nature of these weaker transitions and the intrinsic photophysical properties of oligoynes. Based on these results, we reassess the estimates for both the optical and fundamental gap of carbyne to below 1.6 eV, significantly lower than previously suggested by experimental studies of oligoynes.

Date: 2020
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DOI: 10.1038/s41467-020-18496-4

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