Elucidating the morphology of organic semiconductors at an atomic level

在分子水平上控制形态和自组织是提高有机发光二极管和有机光伏电池等光电子器件性能的关键。目前的器件开发依赖于昂贵而低效的经验设计周期(材料合成，然后是器件制造和测试)。此外，有源层往往涉及多个组分，其纳米级的形貌很难通过实验来探测。最近发展起来的分子模拟技术可以提供对原子级结构细节的独特见解，这些细节决定了器件的效率。该项目将确定这样的模拟是否足够准确，足以在工业上使用。

Controlling morphology and self-organization at a molecular level is key to advancing the performance of optoelectronic devices such as organic light-emitting diodes and organic photovoltaic cells. Current device development relies on a costly and inefficient empirical design cycle (material synthesis followed by device fabrication and testing). In addition, the active layers often involve multiple components and their nano-scale morphology is difficult to probe experimentally. Recently developed molecular simulation techniques can provide unique insight into atomic-level structural details that determine device efficiency. The project will determine if such simulations are sufficiently accurate to be industrially useful.