论文标题
有机分子半导体和金属之间界面形成的早期步骤：一种计算方法
Early steps in the formation of the interface between organic molecular semiconductors and metals: a computational approach
论文作者
论文摘要
提出了一种计算方法，用于在金属和有机分子半导体之间形成界面的早期步骤中对纳米级形态进行预测模拟。尽管金属分子连接与电子应用的开发相关，但界面的结构细节通常很难评估。我们的方法基于密度功能理论与模拟生长动力学的方法的整合，允许将金骨料形成在分子材料上的结构细节。模拟应用于对与原型P型和N型有机分子半导体形成金簇形成的初始步骤的研究。结果表明，金属有机界面的形态，分子结构的细节和特殊的金属 - 分子相互作用之间存在显着的相关性，也突出了制造条件的作用。
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the metal-molecule junction for the development of electronic applications, structural details at the interface are often difficult to assess. Our approach, based on the integration of density functional theory with methods for the simulation of growth dynamics, allows to unravel the structural details of the formation of gold aggregates onto molecular materials. Simulations are applied to investigations of the initial steps in the formation of gold clusters at the interface with prototypical p-type and n-type organic molecular semiconductors. Results show a striking correlation between the morphology of the metal-organic interface, the details of the molecular structure and the peculiar metal-molecule interaction, also highlighting the role of fabrication conditions.
