Unveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transport

• DOI: 10.1021/jacs.2c02178
• Publication Date: 2022-04-27T18:01:10Z
• Authors: Isaac Alcón; Gaetano Calogero; Nick Papior; Aleandro Antidormi; Kenan Song; Aron W. Cummings; Mads Brandbyge; Stephan Roche
• Keywords: Nanoporous; Nanoelectronics; Characterization; Nanomaterials

Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating realization new carbon allotropes, such as nanoporous graphenes, graphynes, 2D π-conjugated polymers. One latest examples biphenylene network (BPN), which was recently fabricated on gold characterized with atomic precision. This gapless organic material presents uncommon metallic conduction, could help develop innovative carbon-based electronics. Here, using first principles calculations quantum transport simulations, we provide insights into some fundamental properties BPN, are key for its further technological exploitation. We predict that BPN hosts an unprecedented spin-polarized multiradical ground state, has important implications chemical reactivity under practical use conditions. The associated electronic band gap highly sensitive to perturbations, seen finite temperature (300 K) molecular dynamics but character remains stable. Furthermore, found host in-plane anisotropic (spin-polarized) electrical transport, rooted intrinsic structural features, suggests potential device functionality interest both nanoelectronics spintronics.