Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
Alcón, Isaac (Institut Català de Nanociència i Nanotecnologia)
Calogero, Gaetano (CNR Institute for Microelectronics and Microsystems)
Papior, Nick (Technical University of Denmark)
Antidormi, Aleandro (Institut Català de Nanociència i Nanotecnologia)
Song, Kenan (King Abdullah University of Science and Technology)
Cummings, Aron (Institut Català de Nanociència i Nanotecnologia)
Brandbyge, Mads (Center for Nanostructured Graphene)
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)

Date:	2022
Abstract:	Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. One of the latest examples is the biphenylene network (BPN), which was recently fabricated on gold and characterized with atomic precision. This gapless 2D organic material presents uncommon metallic conduction, which could help develop innovative carbon-based electronics. Here, using first principles calculations and quantum transport simulations, we provide new insights into some fundamental properties of BPN, which are key for its further technological exploitation. We predict that BPN hosts an unprecedented spin-polarized multiradical ground state, which has important implications for the chemical reactivity of the 2D material under practical use conditions. The associated electronic band gap is highly sensitive to perturbations, as seen in finite temperature (300 K) molecular dynamics simulations, but the multiradical character remains stable. Furthermore, BPN is found to host in-plane anisotropic (spin-polarized) electrical transport, rooted in its intrinsic structural features, which suggests potential device functionality of interest for both nanoelectronics and spintronics.
Grants:	Ministerio de Ciencia e Innovación FJC2019-038971-I Ministerio de Economía y Competitividad SEV-2017-0706 European Commission 881603
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Published in:	Journal of the American Chemical Society, Vol. 144, Issue 18 (April 2022) , p. 8278-8285, ISSN 1520-5126

DOI: 10.1021/jacs.2c02178
PMID: 35476458

8 p, 3.0 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