Phenalenyls as tunable excellent molecular conductors and switchable spin filters

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3 Scopus citations

Abstract

Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We employ density functional theory-based non-equilibrium Green's function (NEGF-DFT) calculations to show that this class of molecules exhibits tunable spin- and charge-transport properties in single molecule junctions. Our simulations identify the design principles and interplay between unusually high conductivity and strong spin-filtering.

Original languageEnglish (US)
Pages (from-to)24106-24110
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number42
DOIs
StatePublished - Nov 14 2021

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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