Calculating Molecular Conductance

Gemma C. Solomon, Mark A Ratner

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

Abstract

In this chapter, the theory of electron transport through single molecule junctions is reviewed and applications presented. The nonequilibrium Green's function theory commonly used to reduce the system, which involves semiinfinite leads, to a size amenable to high-level electronic structure calculations is introduced and illustrated with model system calculations. The significance of basic chemical properties such as the nature of the metal-organic interface is stressed, along with physical properties such as elastic and inelastic scattering, device heating and dissipation, and current-induced forces. Applications discussed include rectification, negative differential resistance, molecular switches, thermoelectric effects, photoactive switching, spintronics, logic gate design, and DNA sequencing.

Original languageEnglish
Title of host publicationComputational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology
PublisherJohn Wiley and Sons
Pages615-648
Number of pages34
ISBN (Print)9780470487884
DOIs
Publication statusPublished - Jul 5 2011

Fingerprint

Thermoelectricity
Magnetoelectronics
Inelastic scattering
Elastic scattering
Logic gates
Induced currents
Green's function
Chemical properties
Electronic structure
DNA
Physical properties
Metals
Switches
Heating
Molecules
Electron Transport

Keywords

  • Electronic structure challenges - electron transport through junctions, with a strong foundation
  • Molecular asymmetry, structural asymmetry rectification - bias-dependent shifts, molecular transmission
  • Molecular conductance calculation, and electron transport theory - single molecule junctions

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)

Cite this

Solomon, G. C., & Ratner, M. A. (2011). Calculating Molecular Conductance. In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology (pp. 615-648). John Wiley and Sons. https://doi.org/10.1002/9780470930779.ch19

Calculating Molecular Conductance. / Solomon, Gemma C.; Ratner, Mark A.

Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology. John Wiley and Sons, 2011. p. 615-648.

Research output: Chapter in Book/Report/Conference proceedingChapter

Solomon, GC & Ratner, MA 2011, Calculating Molecular Conductance. in Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology. John Wiley and Sons, pp. 615-648. https://doi.org/10.1002/9780470930779.ch19
Solomon GC, Ratner MA. Calculating Molecular Conductance. In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology. John Wiley and Sons. 2011. p. 615-648 https://doi.org/10.1002/9780470930779.ch19
Solomon, Gemma C. ; Ratner, Mark A. / Calculating Molecular Conductance. Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology. John Wiley and Sons, 2011. pp. 615-648
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