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oai:recercat.cat:2445/1860272025-12-04T20:52:58Zcom_2072_1057col_2072_478796col_2072_478905col_2072_478917

urn:hdl:2445/186027 Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride Alcón Rovira, Isaac Papior, Nick Calogero, Gaetano Viñes Solana, Francesc Gamallo Belmonte, Pablo Brandbyge, Mads Hidrocarburs Materials nanoestructurats Grafè Hydrocarbons Nanostructured materials Graphene 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. 2022-05-26T16:27:04Z 2022-11-11T06:10:31Z 2021-11-11 2022-05-26T16:27:04Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpclett.1c03166 Journal of Physical Chemistry Letters, 2021, vol. 12, num. 45, p. 11220-11227 https://doi.org/10.1021/acs.jpclett.1c03166 (c) American Chemical Society , 2021 info:eu-repo/semantics/openAccess American Chemical Society Articles publicats en revistes (Ciència dels Materials i Química Física)