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含有源自无机材料的活性层的那些电子器件的有前途的替代品。通过化学合成微调材料性能的能力，以及有机材料提供的固有柔性、拉伸性和生物相容性，为集成、柔性和大面积电子应用提供了新的途径。所制造器械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组成和制造条件的影响，将使高效和加速设计高性能电子器件成为可能。计算建模是在制造期间理解形态形成的众所周知的方法，其中大多数当前的计算方法限于在一个尺度上分析现象。然而，现在理解的是，分子结构和介观尺度条件交互影响形态形成。该奖项支持基础研究，以提供所需的知识，以了解形态形成使用多尺度理论方法。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各种技术领域具有广泛的适用性，从而直接使美国经济和社会受益。该研究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的群体的参与，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。这项研究将整合第一性原理和分子方法与介观尺度连续统方法，以创建一个有凝聚力的，原子连续统框架。该框架将被用来模拟的一类分子（含有oligoacene核心与三烷基甲硅烷基乙炔基侧基），已显示出创建高性能的多功能电子器件的承诺的薄膜的解决方案制造过程中的形态形成。分子模拟将用于计算自由能，溶解度和其他材料特性，将用于中尺度连续模拟。该研究将填补知识空白的分子结构和溶液条件之间的相互作用对（a）聚集，（B）膜生长的早期阶段和化学吸附的表面改性剂的影响，和（c）OSC膜形成的多组分聚合物分子共混物的复杂性。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.