Leitherer S, Jäger C M, Halik M, Clark T, Thoss M
Institute for Theoretical Physics and Interdisciplinary Center for Molecular Materials, University Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany.
Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, University Erlangen-Nürnberg, Nägelsbachstr. 25, 91052 Erlangen, Germany.
J Chem Phys. 2014 May 28;140(20):204702. doi: 10.1063/1.4876035.
We have investigated the conductance properties of C60-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of molecular-dynamics simulations, semiempirical electronic structure calculations, and Landauer transport theory. The results reveal the close relation between the transport characteristics and the structural and electronic properties of the SAM. Furthermore, both local pathways of charge transport in the SAMs and the influence of structural fluctuations are analyzed.
我们采用分子动力学模拟、半经验电子结构计算和朗道尔输运理论相结合的方法，研究了用于有机场效应晶体管的含C60自组装单分子层（SAMs）的电导特性。结果揭示了SAMs的输运特性与其结构和电子性质之间的密切关系。此外，还分析了SAMs中电荷输运的局部路径以及结构波动的影响。
