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

Research output: Contribution to Journal/MagazineLiterature reviewpeer-review

<mark>Journal publication date</mark>21/02/2015
<mark>Journal</mark>Chemical Society Reviews
Issue number4
Number of pages14
Pages (from-to)875-888
Publication StatusPublished
Early online date26/09/14
<mark>Original language</mark>English


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.