Dept. of Physics, Lancaster University, Lancaster, LA1 4YB, UK.
Chem Soc Rev. 2015 Feb 21;44(4):875-88. doi: 10.1039/c4cs00203b.
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.
本教程概述了单分子中相干电子输运的基本理论概念和工具。感兴趣的关键量是透射系数 T(E)，它给出了单分子器件的电导率、电流-电压关系、热功率 S 和热电优值 ZT。由于 T(E)受量子干涉 (QI)的强烈影响，因此讨论了单分子中 QI 的三种表现形式，即马赫-曾德尔干涉仪、布赖特-惠勒共振和法诺共振。提供了一个简单的 MATLAB 代码，允许新手读者探索由紧束缚（休克尔）哈密顿量描述的多分支结构中的 QI。更一般地，讨论了基于密度泛函理论的材料特定输运建模的优缺点。
