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

TitleElectronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO-NEGF approach
Publication TypeJournal Article
Year of Publication2013
AuthorsZhang GP, Liu XJ, Wang CZ, Yao YX, Zhang J, Ho KM
Journal TitleJournal of Physics-Condensed Matter
Volume25
Pages105302
Date Published03
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000315195600004
Keywordsaugmented-wave method, basis-set, carbon chains, gas, initio, schemes, systems, total-energy calculations
Abstract

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.

URL<Go to ISI>://WOS:000315195600004
DOI10.1088/0953-8984/25/10/105302