Theoretical principles of single-molecule electronics

A chemical and mesoscopic view

Yongqiang Xue, Mark A Ratner

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule devices is much more difficult due to the necessity of including the effects of the device electronic structure and the interface to the external contacts at the microscopic level. Theoretical formulation of the problem therefore requires integrating the knowledge base in surface science, electronic structure theory, quantum transport, and device modeling into a single unified framework starting from the first principles. In this article, we introduce the theoretical framework for modeling single-molecule electronics and present a simple conceptual picture for interpreting the results of numerical computation. We model the device using a self-consistent matrix Green's function method that combines nonequilibrium Green's function theory of quantum transport with atomic-scale description of the device's electronic structure. We view the single-molecule device as "heterostructures" composed of chemically well-defined atomic groups, and analyze the device characteristics in terms of the charge and potential response of these atomic groups to perturbation induced by the metal-molecule coupling and the applied bias voltage. We demonstrate the power of this approach using as examples devices formed by attaching benzene-based molecules of different size and internal structure to the gold electrodes through sulfur end atoms.

Original languageEnglish
Pages (from-to)911-924
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume102
Issue number5 SPEC. ISS.
DOIs
Publication statusPublished - Apr 20 2005

Fingerprint

Electronic equipment
Molecules
electronics
Electronic structure
molecules
Green's function
electronic structure
Nanoelectronics
Quantum theory
Green's functions
Bias voltage
Benzene
Sulfur
Microelectronics
Gold
Heterojunctions
Metals
Semiconductor materials
microelectronics
quantum theory

Keywords

  • Green's function
  • Mesoscopic physics
  • Molecular electronics
  • Molecular wires
  • Nanotechnology
  • Quantum transport

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Theoretical principles of single-molecule electronics : A chemical and mesoscopic view. / Xue, Yongqiang; Ratner, Mark A.

In: International Journal of Quantum Chemistry, Vol. 102, No. 5 SPEC. ISS., 20.04.2005, p. 911-924.

Research output: Contribution to journalArticle

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