Effect of monatomic dopant on bimolecular transport conductance

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)1407-1412
Journal / PublicationJournal of Computational and Theoretical Nanoscience
Issue number8
Publication statusPublished - Aug 2010


We investigate the equilibrium conductance property of a simple resonant tunneling structure with a monatomic dopant in a two-probe system based on density functional theory and the nonequilib-rium Green function at zero bias. The system displays distinctive metallic transport behavior with nonmetal dopants, and the conductance reaches 1.34G0 from 0.17Go. This high conductance can be easily measured and has obvious advantages for tuning the transport properties of miniaturized molecular electronic applications. Analysis of the transmission eigenchannels, the distribution of transmission coefficients in the two-dimensional Brillouin zone, and the transmission eigenstates reveals the interesting aspects of this transport system. Copyright © 2010 American Scientific Publishers. All rights reserved.

Research Area(s)

  • Density-functional theory, Electronic transport, Non-equilibrium green's function method