Journal
CHEMICAL SOCIETY REVIEWS
Volume 44, Issue 4, Pages 875-888Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cs00203b
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Funding
- UK EPSRC [EP/K001507/1, EP/J014753/1, EP/H035818/1]
- EU ITN MOLESCO [606728]
- EPSRC [EP/K001507/1, EP/M014452/1, EP/J014753/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/M014452/1, EP/K001507/1, EP/H035818/1, EP/J014753/1] Funding Source: researchfish
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This tutorial outlines the basic theoretical concepts and tools which underpin the fundamentals of phase-coherent electron transport through single molecules. The key quantity of interest is the transmission coefficient T(E), which yields the electrical conductance, current-voltage relations, the thermopower S and the thermoelectric figure of merit ZT of single-molecule devices. Since T(E) is strongly affected by quantum interference (QI), three manifestations of QI in single-molecules are discussed, namely Mach-Zehnder interferometry, Breit-Wigner resonances and Fano resonances. A simple MATLAB code is provided, which allows the novice reader to explore QI in multi-branched structures described by a tight-binding (Huckel) Hamiltonian. More generally, the strengths and limitations of materials-specific transport modelling based on density functional theory are discussed.
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