Complex-band structure: a method to determine the off-resonant electron transport in oligomers

Details Complex-band structure: a method to determine the off-resonant electron transport in oligomers Complex-band structure: a method to determine the off-resonant electron transport in oligomers

2003-08-06

arxiv.org/abs/cond-mat/0308114v2

Chem. Phys. Lett. v389, pp 268-273 (2004)

Physics

Condensed Matter

Materials Science

version to appear in Chem Phys Lett; 8 pages, 4 figures; minor changes to the 06/08/03 submission (nomenclature and added conc

Scientific paper

10.1016/j.cplett.2004.03.090

We validate that off-resonant electron transport across {\it ultra-short} oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via the energy spectrum of a periodic structure as a function of complex wavevector. An exact mapping to the complex wavevector is demonstrated by first-principle-based calculations of: a) the conductance of molecular junctions of phenyl-ethynylene wires covalently bonded to graphitic ribbons as a function of the bridge length, and b) the complex-band structure of poly-phenyl-ethynylene.

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