Optical gap and fundamental gap of oligoynes and carbyne.

Autor: Zirzlmeier J; Department of Chemistry and Pharmacy & Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Egerlandstraße 3, 91058, Erlangen, Germany., Schrettl S; Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Materials, Laboratory of Macromolecular and Organic Materials, EPFL - STI - IMX - LMOM, MXG 037, Station 12, 1015, Lausanne, Switzerland.; Adolphe Merkle Institute, University of Fribourg, Chemin des Verdiers 4, 1700, Fribourg, Switzerland., Brauer JC; Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Materials, Laboratory of Macromolecular and Organic Materials, EPFL - STI - IMX - LMOM, MXG 037, Station 12, 1015, Lausanne, Switzerland., Contal E; Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Materials, Laboratory of Macromolecular and Organic Materials, EPFL - STI - IMX - LMOM, MXG 037, Station 12, 1015, Lausanne, Switzerland.; Institute UTINAM, UMR CNRS 6213, University of Bourgogne Franche-Comté, 16 Route de Gray, 25030, Besançon, France., Vannay L; Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Chemical Science and Engineering, Computational Molecular Design Laboratory EPFL - SB - ISIC - LCMD, BCH 5312, 1015, Lausanne, Switzerland., Brémond É; Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Chemical Science and Engineering, Computational Molecular Design Laboratory EPFL - SB - ISIC - LCMD, BCH 5312, 1015, Lausanne, Switzerland.; Université de Paris, ITODYS, CNRS, F-75006, Paris, France., Jahnke E; Department of Chemistry and Pharmacy & Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Nikolaus-Fiebiger-Straße 10, 91058, Erlangen, Germany., Guldi DM; Department of Chemistry and Pharmacy & Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Egerlandstraße 3, 91058, Erlangen, Germany. dirk.guldi@fau.de., Corminboeuf C; Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Chemical Science and Engineering, Computational Molecular Design Laboratory EPFL - SB - ISIC - LCMD, BCH 5312, 1015, Lausanne, Switzerland. clemence.corminboeuf@epfl.ch., Tykwinski RR; Department of Chemistry, University of Alberta, Edmonton, AB, T6G 2G2, Canada. rik.tykwinski@ualberta.ca., Frauenrath H; Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Materials, Laboratory of Macromolecular and Organic Materials, EPFL - STI - IMX - LMOM, MXG 037, Station 12, 1015, Lausanne, Switzerland. holger.frauenrath@epfl.ch.
Jazyk: angličtina
Zdroj: Nature communications [Nat Commun] 2020 Sep 23; Vol. 11 (1), pp. 4797. Date of Electronic Publication: 2020 Sep 23.
DOI: 10.1038/s41467-020-18496-4
Abstrakt: 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.
Databáze: MEDLINE
Externí odkaz: