Research output: Contribution to Journal/Magazine › Literature review › peer-review
<mark>Journal publication date</mark> | 21/02/2015 |
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<mark>Journal</mark> | Chemical Society Reviews |
Issue number | 4 |
Volume | 44 |
Number of pages | 14 |
Pages (from-to) | 875-888 |
Publication Status | Published |
Early online date | 26/09/14 |
<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.