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

• Published in: The journal of physical chemistry letters Vol. 12; no. 45; pp. 11220 - 11227
• Main Authors: Alcón, Isaac, Papior, Nick, Calogero, Gaetano, Viñes, Francesc, Gamallo, Pablo, Brandbyge, Mads
• Format: Journal Article
• Language: English
• Published: American Chemical Society 18-11-2021
• Subjects: Physical Insights into Materials and Molecular Properties
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.1c03166

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 sp 2 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 sp 2 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.