Electronic structure and transport of a carbon chain between graphene nanoribbon leads

TitleElectronic structure and transport of a carbon chain between graphene nanoribbon leads
Publication TypeJournal Article
Year of Publication2011
AuthorsZhang GP, Fang XW, Yao YX, Wang CZ, Ding ZJ, Ho KM
Journal TitleJournal of Physics-Condensed Matter
Date Published01
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberISI:000286004500001
Keywordsgas, minimal basis-sets, phase

The electronic structure and transport property of a carbon chain between two graphene nanoribbon leads are studied using an ab initio tight-binding (TB) model and Landauer's formalism combined with a non-equilibrium Green's function. The TB Hamiltonian and overlap matrices are extracted from first-principles density functional calculations through the quasi-atomic minimal basis orbital scheme. The accuracy of the TB model is demonstrated by comparing the electronic structure from the TB model with that from first-principles density functional theory. The results of electronic transport on a carbon atomic chain connected to armchair and zigzag graphene ribbon leads, such as different transport characters near the Fermi level and at most one quantized conductance, reveal the effect of the electronic structure of the leads and the scattering from the atomic chain. In addition, bond length alternation and an interesting transmission resonance are observed in the atomic chain connected to zigzag graphene ribbon leads. Our approach provides a promising route to quantitative investigation of both the electronic structure and transport property of large systems.

URL<Go to ISI>://000286004500001
Alternate JournalJ. Phys.-Condes. Matter