Research output: Contribution to Journal/Magazine › Literature review › peer-review
Research output: Contribution to Journal/Magazine › Literature review › peer-review
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TY - JOUR
T1 - Basic concepts of quantum interference and electron transport in single-molecule electronics
AU - Lambert, C. J.
PY - 2015/2/21
Y1 - 2015/2/21
N2 - 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.
AB - 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.
KW - ENERGY-LEVEL ALIGNMENT
KW - JUNCTION CONDUCTANCE
KW - WIRES
KW - THERMOELECTRICITY
KW - HETEROJUNCTIONS
KW - TRANSITION
KW - DEPENDENCE
KW - INTERFACES
KW - DEVICES
KW - BRIDGES
U2 - 10.1039/c4cs00203b
DO - 10.1039/c4cs00203b
M3 - Literature review
VL - 44
SP - 875
EP - 888
JO - Chemical Society Reviews
JF - Chemical Society Reviews
SN - 0306-0012
IS - 4
ER -