Journal article
Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
Free University of Berlin1
Department of Applied Mathematics and Computer Science, Technical University of Denmark2
Istituto per la Microelettronica e i Microsistemi3
Universitat de Barcelona4
Department of Physics, Technical University of Denmark5
Nanomaterials and Devices, Department of Physics, Technical University of Denmark6
Center for Nanostructured Graphene, Centers, Technical University of Denmark7
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.
Language: | English |
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Publisher: | American Chemical Society |
Year: | 2021 |
Pages: | 11220-11227 |
ISSN: | 19487185 |
Types: | Journal article |
DOI: | 10.1021/acs.jpclett.1c03166 |
ORCIDs: | 0000-0002-7569-2000 , Papior, Nick , 0000-0003-3610-3231 , 0000-0001-9987-8654 , 0000-0002-8531-8063 and Brandbyge, Mads |