Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
Alcón, Isaac (Institut Català de Nanociència i Nanotecnologia)
Papior, Nick (Technical University of Denmark)
Calogero, Gaetano (CNR Institute for Microelectronics and Microsystems)
Viñes, Francesc (Universitat de Barcelona. Departament de Ciència de Materials i Química Física)
Gamallo, Pablo (Universitat de Barcelona. Departament de Ciència de Materials i Química Física)
Brandbyge, Mads (Center for Nanostructured Graphene)

Date:	2021
Abstract:	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.
Grants:	Ministerio de Ciencia e Innovación FJC2019-038971-I Ministerio de Economía y Competitividad SEV-2017-0706 Agencia Estatal de Investigación RTI2018-095460-B-I00 Agencia Estatal de Investigación RTI2018-094757-B-I00 Ministerio de Ciencia e Innovación MDM-2017-0767 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-13
Note:	Altres ajuts: CERCA Programme/Generalitat de Catalunya
Rights:	Aquest material està protegit per drets d'autor i/o drets afins. Podeu utilitzar aquest material en funció del que permet la legislació de drets d'autor i drets afins d'aplicació al vostre cas. Per a d'altres usos heu d'obtenir permís del(s) titular(s) de drets.
Language:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Subject:	Carbon allotropes ; Electron transport ; Electronics system ; Graphyne ; Nano-structured ; Orbitals ; Synthesised ; Transport mechanism ; Via-first ; π-conjugated polymer
Published in:	Journal of physical chemistry letters, Vol. 12, Num. 45 (November 2021) , p. 11220-11227, ISSN 1948-7185

DOI: 10.1021/acs.jpclett.1c03166

Postprint 16 p, 3.5 MB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles