Optical gap and fundamental gap of oligoynes and carbyne

Zirzlmeier J, Schrettl S, Brauer JC, Contal E, Vannay L, Brémond É, Jahnke E, Guldi DM, Corminboeuf C, Tykwinski RR, Frauenrath H (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Nature Communications Nature Publishing Group: Nature Communications

Book Volume: 11

Article Number: 4797

Journal Issue: 1

DOI: 10.1038/s41467-020-18496-4

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.

Authors with CRIS profile

Johannes Zirzlmeier Lehrstuhl für Physikalische Chemie I Dirk Michael Guldi Lehrstuhl für Physikalische Chemie I

Involved external institutions

École Polytechnique Fédérale de Lausanne (EPFL) CH Switzerland (CH) University of Alberta CA Canada (CA)

How to cite

APA:

Zirzlmeier, J., Schrettl, S., Brauer, J.C., Contal, E., Vannay, L., Brémond, É.,... Frauenrath, H. (2020). Optical gap and fundamental gap of oligoynes and carbyne. Nature Communications, 11(1). https://dx.doi.org/10.1038/s41467-020-18496-4

MLA:

Zirzlmeier, Johannes, et al. "Optical gap and fundamental gap of oligoynes and carbyne." Nature Communications 11.1 (2020).

BibTeX: Download