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 language | English (US) |
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Title of host publication | Computational Methods for Large Systems |
Subtitle of host publication | Electronic Structure Approaches for Biotechnology and Nanotechnology |
Publisher | John Wiley and Sons |
Pages | 615-648 |
Number of pages | 34 |
ISBN (Print) | 9780470487884 |
DOIs | |
State | Published - Jul 5 2011 |
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
- General Computer Science
- General Chemistry