Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials

Isaac Alcón (), Francesc Viñes, Iberio de P. R. Moreira and Stefan T. Bromley ()
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Isaac Alcón: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Francesc Viñes: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Iberio de P. R. Moreira: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Stefan T. Bromley: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona

Nature Communications, 2017, vol. 8, issue 1, 1-9

Abstract: Abstract Post-graphene organic Dirac (PGOD) materials are ordered two-dimensional networks of triply bonded sp 2 carbon nodes spaced by π-conjugated linkers. PGOD materials are natural chemical extensions of graphene that promise to have an enhanced range of properties and applications. Experimentally realised molecules based on two PGOD nodes exhibit a bi-stable closed-shell/multi-radical character that can be understood through competing Lewis resonance forms. Here, following the same rationale, we predict that similar states should be accessible in PGOD materials, which we confirm using accurate density functional theory calculations. Although for graphene the semimetallic state is always dominant, for PGOD materials this state becomes marginally meta-stable relative to open-shell multi-radical and/or closed-shell states that are stabilised through symmetry breaking, in line with analogous molecular systems. These latter states are semiconducting, increasing the potential use of PGOD materials as highly tuneable platforms for future organic nano-electronics and spintronics.

Date: 2017
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DOI: 10.1038/s41467-017-01977-4

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