Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride

Isaac Alcón, Nick Papior, Gaetano Calogero, Francesc Viñes, Pablo Gamallo, Mads Brandbyge

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The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. These materials exhibit a conductive nature bound to their π-conjugated sp2 electronic system. Some cases include sp-hybridized moieties in their nanostructure, such as acetylenes in graphynes; however, these act merely as electronic couplers between the conducting π-orbitals of sp2 centers. Herein, via first-principles calculations and quantum transport simulations, we demonstrate the existence of an acetylene-meditated transport mechanism entirely hosted by sp-hybridized orbitals. For that we propose a series of nanostructured 2D materials featuring linear arrangements of closely packed acetylene units which function as sp-nanowires. Because of the very distinct nature of this unique transport mechanism, it appears to be highly complementary with π-conjugation, thus potentially becoming a key tool for future carbon nanoelectronics.
Original languageEnglish
JournalJournal of Physical Chemistry Letters
Pages (from-to)11220-11227
Publication statusPublished - 2021


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