Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO-NEGF approach.

Structural and electronic properties, including deformation, magnetic moment, Mulliken population, bond order, as well as electronic transport properties, of zigzag graphene nanoribbon (ZGNR) with Co adatoms on hollow sites are investigated by quasi-atomic minimal basis orbits (QUAMBOs), a first-principles tight binding (TB) scheme based on density functional theory (DFT), combined with a non-equilibrium Green's function. For electronic transport, below the Fermi level the transmission is strongly suppressed and spin dependent as a result of magnetism by Co adatom adsorption, while above the Fermi level the transmission is slightly distorted and spin independent. Due to the local environment dependence of QUAMBOs-TB parameters, we construct QUAMBOs-TB parameters of ZGNR leads and ZGNR with Co adatoms on hollow center sites by a divide-and-conquer approach, and accurately reproduce the electronic transmission behavior. Our QUAMBO-NEGF method is a new and promising way of examining electronic transport in large-scale systems.