The Quantum Length Dependence of Conductance in Molecular Device: An Ab Initio Study

Cai Juan Xia; Han Chen Liu; Ying Tang Zhang

doi:10.4028/www.scientific.net/MSF.663-665.519

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HomeMaterials Science ForumMaterials Science Forum Vols. 663-665The Quantum Length Dependence of Conductance in...

The Quantum Length Dependence of Conductance in Molecular Device: An Ab Initio Study

Abstract:

By Applying Nonequilibrium Green’s Function Formalism Combined First-Principles Density Functional Theory, we Investigate the Electronic Transport Properties of Thiophene and Furan Molecules with Different Quantum Length. the Influence of HOMO-LUMO Gaps and the Spatial Distributions of Molecular Orbitals on the Electronic Transport through the Molecular Device Are Discussed in Detail. the Results Show that the Transport Behaviors Are Determined by the Distinct Electronic Structures of the Molecular Compounds. the Length Dependence of Molecular Conductance Exhibits its Diversity for Different Molecules.

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Materials Science Forum (Volumes 663-665)

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519-522

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.663-665.519

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Online since:

November 2010

Authors:

Cai Juan Xia, Han Chen Liu, Ying Tang Zhang

Keywords:

Density Function Theory (DFT), Electronic Transport, Nonequilibrium Green’s Function, Quantum Length

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