Multifunctional molecular spintronics device based on neutral π-radicals predicted by first-principles study

Recently, planar neutral p-radicals were synthesized based on the insertion of tricoordinate B atoms in the triphenylmethyl framework (Kushida et al. (2017) [24]). This radical shows well balanced ambipolar carrier transport characteristics and has been used for the preparation of organic Mottinsulator transistors that work at room temperature. Here, using a first-principles method which combined non-equilibrium Green's function with spin-polarized density functional theory, we explore the transport properties of a molecular junction where a neutral p-radical dimer is sandwiched between two Au electrodes. Obvious spin current polarization, dual spin polarized rectification, magnetoresistance and low bias negative differential conductance are obtained. Moreover, the molecular device shows strong magnetoelectric coupling that the bias not only diminishes and eventually eliminates radical's magnetic moment but also manipulates magnetic configuration. Our investigations may help design a new generation of transistors with multifunction, super-miniaturization and low-power consumption. (C) 2021 Elsevier B.V. All rights reserved.