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Tailoring topological order and π-conjugation to engineer quasi-metallic polymers.

Borja CireraAna Sánchez-GrandeBruno de la TorreNazario MartínShayan EdalatmaneshEider Rodríguez-SánchezKoen LauwaetBenjamin MalladaRadek ZborilRodolfo MirandaOliver GröningPavel JelínekNazario MartinDavid Ecija
Published in: Nature nanotechnology (2020)
Topological band theory predicts that a topological electronic phase transition between two insulators must proceed via closure of the electronic gap. Here, we use this transition to circumvent the instability of metallic phases in π-conjugated one-dimensional (1D) polymers. By means of density functional theory, tight-binding and GW calculations, we predict polymers near the topological transition from a trivial to a non-trivial quantum phase. We then use on-surface synthesis with custom-designed precursors to make polymers consisting of 1D linearly bridged acene moieties, which feature narrow bandgaps and in-gap zero-energy edge states when in the topologically non-trivial phase close to the topological transition point. We also reveal the fundamental connection between topological classes and resonant forms of 1D π-conjugated polymers.
Keyphrases
  • density functional theory
  • molecular dynamics
  • machine learning
  • quantum dots