Collaborative Research: Solution Processing of Organic Semiconductors: A Coupled Atomistic-Continuum Framework

由有机化合物制造的电子器件是一种很有前途的替代方法，可以替代那些含有来自无机材料的有源层的电子器件。通过化学合成微调材料性能的能力，以及有机材料固有的灵活性、延伸性和生物兼容性，为集成、灵活和大面积电子应用提供了新的途径。制造设备的内部材料分布或形态对性能有重要影响。了解薄膜有源层的形态如何受到组成有机化合物的化学成分和制造条件的影响，将有助于高效和加速设计高性能电子设备。计算建模是理解制造过程中形态形成的一种众所周知的方法，目前的大多数计算方法仅限于在一个尺度上分析现象。然而，现在人们了解到，分子结构和中尺度条件都相互作用地影响形态的形成。该奖项支持基础研究，以提供使用多尺度理论方法理解形态形成所需的知识。这项研究的结果将在太阳能电池、二极管照明、柔性显示器和生物电子等多种技术中具有广泛的适用性，从而直接造福美国经济和社会。这项研究是基于化学和工程的紧密结合，涉及材料科学、化学、数学建模和科学计算的概念。研究和相关的劳动力发展活动将有助于扩大代表性不足群体的参与，并将为学生提供工程、化学、计算科学以及能源和电子技术发展的坚实基础。这项研究将把第一性原理和分子方法与中尺度连续体方法相结合，以创建一个具有凝聚力的原子连续体框架。该框架将用于模拟一类分子(包含带有三烷基硅乙炔侧基的低聚并二烯核)在溶液制造过程中的形态形成，这些分子已显示出创造高性能多功能电子设备的希望。分子模拟将被用来计算自由能、溶解度和其他材料性质，这些将被介观连续介质模拟所使用。这项研究将填补关于分子结构和溶液条件之间相互作用的知识空白，这些条件涉及(A)聚集，(B)膜生长的早期阶段和化学吸附表面改性剂的影响，以及(C)多组分聚合物-分子共混物中OSC膜形成的复杂性。这项研究将有助于建立分子结构、制造条件和所得到的材料形态之间的关系。

Electronic devices manufactured from organic compounds are a promising alternative to those containing active layers derived from inorganic materials. The ability to fine tune material performance through chemical synthesis, and the inherent flexibility, stretchability, and biological compatibility offered by organic materials, offer new avenues for integrated, flexible, and large-area electronics applications. The internal material distribution, or morphology, of the manufactured devices critically influences performance. Understanding how the morphology of the thin-film active layer is affected by the chemical composition of the constituent organic compounds and manufacturing conditions will enable the efficient and accelerated design of high performance electronic devices. Computational modeling is a well-known approach to understanding morphology formation during manufacturing, with most current computational approaches limited to analyzing phenomena at one scale. However, it is now understood that both molecular structure and mesoscale conditions interactively affect morphology formation. This award supports fundamental research to provide needed knowledge to understand morphology formation using a multiscale theoretical approach. The results from this research will have broad applicability across a diverse spectrum of technologies, such as solar cells, diode lighting, flexible displays, and bioelectronics, thus directly benefiting the U.S. economy and society. The research is based on a tight integration of chemistry and engineering and involves concepts from materials science, chemistry, mathematical modeling, and scientific computing. The research and associated workforce development activities will help broaden participation of underrepresented groups and will offer students a solid foundation in engineering, chemistry, computational science, and the development of energy and electronics technologies. This research will integrate first principles and molecular methods with meso-scale continuum methods to create a cohesive, atomistic-continuum framework. The framework will be used to model morphology formation during solution manufacture of thin films of a class of molecules (containing oligoacene cores with trialkylsilylethynyl side groups) that have shown promise for creating high performing multifunctional electronic devices. Molecular simulations will be used to compute free energies, solubilities and other material properties that will be used by the meso-scale continuum simulations. The research will fill the knowledge gap on the interplay between molecular structure and solution conditions on (a) aggregation, (b) the early stages of film growth and the impact of chemisorbed surface modifiers, and (c) the complexity of OSC film formation in multicomponent polymer-molecule blends. This research will help establish relationships between molecular structure, manufacturing conditions, and the resultant material morphology.