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Issue 4, 2015
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Basic concepts of quantum interference and electron transport in single-molecule electronics

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Abstract

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 (Hückel) Hamiltonian. More generally, the strengths and limitations of materials-specific transport modelling based on density functional theory are discussed.

Graphical abstract: Basic concepts of quantum interference and electron transport in single-molecule electronics

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Publication details

The article was received on 15 Jun 2014 and first published on 26 Sep 2014


Article type: Tutorial Review
DOI: 10.1039/C4CS00203B
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Citation: Chem. Soc. Rev., 2015,44, 875-888
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    Basic concepts of quantum interference and electron transport in single-molecule electronics

    C. J. Lambert, Chem. Soc. Rev., 2015, 44, 875
    DOI: 10.1039/C4CS00203B

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