Tunable spin and conductance in porphyrin-graphene nanoribbon hybrids

Abstract Recently, porphyrin units have been attached to graphene nanoribbons (Por-GNR) enabling a multitude of structures. Here we report first-principles calculations two prototypical, experimentally feasible, Por-GNR hybrids, one which displays small band gap relevant as electrodes in devices. Embedding Fe atom the causes spin-polarized ground state ( S = 1). Using density functional theory and nonequilibrium Green’s function, examine 2-terminal setup involving Fe-Por-GNR between gap, electrodes. The coupling Fe- d GNR states results Fano anti-resonance feature spin transport, making conductance highly sensitive state. We demonstrate how mechanical strain or chemical adsorption on give rise spin-crossover 2 0, directly reflected transmission. Our provide deep understanding can open an avenue for carbon-based spintronics sensing.