Front Cover: Thin films composed of poly(3 hexylthiophene) (P3HT) stacks deposited on a gold (Au) substrate covered by a self assembled monolayer (SAM) have been thoroughly investigated by combining density functional theory (DFT) calculations with detailed all‐atom molecular dynamics (MD) simulations. These films are used extensively nowadays as important structural components of devices for use in organic light emitting diodes, organic photovoltaic cells and organic field effect transistors. The work opens up the way to computing from first principles the energy level alignment and charge injection at the metal/organic interface. Further information can be found by Emmanuel N. Skountzos, Florian von Wrochem, and Vlasis G. Mavrantzas in article 2000010.

中文翻译：

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沉积在金上的烷硫醇自组装单分子膜上吸附的结晶P3HT膜的结构和构型

前盖：通过将密度泛函理论（DFT）计算与详细的全功能分析相结合，已对由聚（3己基噻吩）（P3HT）叠层组成的薄膜沉积在自组装单层（SAM）覆盖的金（Au）衬底上进行了深入研究。原子分子动力学（MD）模拟。如今，这些膜广泛用作有机发光二极管，有机光伏电池和有机场效应晶体管中使用的器件的重要结构组件。这项工作为从第一性原理计算能级对准和金属/有机界面处的电荷注入开辟了道路。更多信息可以在文章2000010中找到，Emmanuel N. Skountzos，Florian von Wrochem和Vlasis G. Mavrantzas。