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Electronic transport in large systems through a QUAMBO-NEGF approach: Application to atomic carbon chains

TitleElectronic transport in large systems through a QUAMBO-NEGF approach: Application to atomic carbon chains
Publication TypeJournal Article
Year of Publication2011
AuthorsFang XW, Zhang GP, Yao YX, Wang CZ, Ding ZJ, Ho KM
Journal TitlePhysics Letters A
Volume375
Pages3710-3715
Date Published10
Type of ArticleArticle
ISBN Number0375-9601
Accession NumberWOS:000296043200012
Keywordsdynamics, graphene, metals, minimal basis-sets, schemes, total-energy calculations, wave basis-set
Abstract

The conductance of single-atom carbon chain (SACC) between two zigzag graphene nanoribbons (GNR) is studied by an efficient scheme utilizing tight-binding (TB) parameters generated via quasi-atomic minimal basis set orbitals (QUAMBOs) and non-equilibrium Green's function (NEGF). Large systems (SACC contains more than 50 atoms) are investigated and the electronic transport properties are found to correlate with SACC's parity. The SACCs provide a stable off or on state in broad energy region (0.1-1 eV) around Fermi energy. The off state is not sensitive to the length of SACC while the corresponding energy region decreases with the increase of the width of GNR. (C) 2011 Elsevier B.V. All rights reserved.
DOI10.1016/j.physleta.2011.08.042
Alternate JournalPhys. Lett. A