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We demonstrate a new class of molecules for exceptional performance inmolecular electronics and spintronics. Phenalenyl-based radicals are stableradicals whose electronic properties can be tuned readily by heteroatomsubstitution. We employ density functional theory-based non-equilibrium Green'sfunction (NEGF-DFT) calculations to show that this class of molecules exhibitstunable spin- and charge-transport properties in single molecule junctions. Oursimulations identify the design principles and interplay between unusually highconductivity and strong spin-filtering: Paired with moderate conductance($10^{-3} G_0$), two of the four radicals investigated exhibit above 80% spinfilter efficiency that is moreover tunable via bias control. Conversely, tworadicals that make modest spin filters are excellent conductors with a low biasconductance reaching $0.48 G_0$. This is made possible by the unusually goodalignment of the singly occupied or unoccupied molecular orbital with the Fermilevel of the electrodes, overcoming the limitations of Fermi level pinning thattypically plague molecular electronics. We show that this interplay betweenexcellent conductance and high spin-filter efficiency is determined by theenergy alignment between the singly (un)occupied molecular orbital and theFermi level of the electrodes, and that for phenalenyls this can be readilycontrolled with judicious heteroatom substitution.

Phenalenyls as tunable excellent molecular conductors and switchable spin filters