Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, University Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
J Am Chem Soc. 2013 Mar 27;135(12):4893-900. doi: 10.1021/ja401320n. Epub 2013 Mar 18.
A three-pronged approach has been used to design rational improvements in self-assembled monolayer field-effect transistors: classical molecular dynamics (MD) simulations to investigate atomistic structure, large-scale quantum mechanical (QM) calculations for electronic properties, and device fabrication and characterization as the ultimate goal. The MD simulations reveal the effect of using two-component monolayers to achieve intact dielectric insulating layers and a well-defined semiconductor channel. The QM calculations identify improved conduction paths in the monolayers that consist of an optimum mixing ratio of the components. These results have been used both to confirm the predictions of the calculations and to optimize real devices. Monolayers were characterized with X-ray reflectivity measurements and by electronic characterization of complete devices.
使用经典分子动力学 (MD) 模拟来研究原子结构，使用大规模量子力学 (QM) 计算来研究电子特性，以及将器件制造和特性作为最终目标。MD 模拟揭示了使用双组分单层来实现完整的介电绝缘层和定义良好的半导体沟道的效果。QM 计算确定了在由组分的最佳混合比组成的单层中改善的传导路径。这些结果既用于确认计算的预测，也用于优化实际器件。通过 X 射线反射率测量和完整器件的电子特性表征来对单层进行表征。
