The Quantum Length Dependence of Conductance in Molecular Device: An Ab Initio Study
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.
Yuan Ming Huang
C. J. Xia et al., "The Quantum Length Dependence of Conductance in Molecular Device: An Ab Initio Study", Materials Science Forum, Vols. 663-665, pp. 519-522, 2011