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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 …
American Chemical Society
Publication date: 
11 Nov 2021

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

Biblio References: 
Volume: 12 Issue: 45 Pages: 11220-11227
The Journal of Physical Chemistry Letters