A general-purpose approach for calculating transport in contact-molecule-contact systems: TARABORD implementation and application to a polythiophene-based nanodevice

Amir A. Farajian, Rodion V. Belosludov, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalConference articlepeer-review

30 Citations (Scopus)

Abstract

We present a general-purpose approach for calculating quantum transport properties of contact-molecule-contact systems, based on nonequilibrium surface Green's function matching. The method is quite general and may be applied to systems described at different levels of accuracy, e.g., tight binding and ab initio. The computer program TARABORD that implements the general formalism is applied to various nanoscale systems. Our results for infinite carbon chain and porphyrin tapes are shown to be in good agreement with previous studies. We further apply the method to a polythiophene-based nanodevice and explain the main features of transport characteristics in terms of the molecular energy levels and coupling to gold nanocontacts.

Original languageEnglish
Pages (from-to)269-274
Number of pages6
JournalThin Solid Films
Volume499
Issue number1-2
DOIs
Publication statusPublished - 2006 Mar 21
EventProceedings of the Sixth International Conference on Nano-Molecular Electronics (ICNME 2004) -
Duration: 2004 Dec 152004 Dec 17

Keywords

  • Molecular electronics
  • Nonequilibrium Green's function
  • Quantum conductance
  • Quasi-1D systems

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

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