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

合作研究：有机半导体的溶液处理：耦合原子连续体框架

• 批准号: 1563359
• 负责人: Baskar Ganapathysubramanian
• 金额: $ 20.72万
• 依托单位: Iowa State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-08-15 至 2021-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1563359&HistoricalAwards=false
• 关键词: Collaborative; Research; Solution; Processing; Organic

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.

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灵活性、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途径。制造的器件的内部材料分布或形态对性能产生严重影响。了解薄膜活性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、加速地设计高性能电子器件。计算建模是一种众所周知的理解制造过程中形态形成的方法，目前大多数计算方法仅限于分析一个尺度的现象。然而，现在人们了解到，分子结构和介观尺度条件相互作用地影响形态形成。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学等多种技术领域具有广泛的适用性，从而直接造福美国经济和社会。该研究基于化学和工程学的紧密结合，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，并为学生在工程、化学、计算科学以及能源和电子技术的发展方面打下坚实的基础。这项研究将把第一原理和分子方法与介观尺度连续体方法相结合，以创建一个有凝聚力的原子连续体框架。该框架将用于模拟一类分子（含有带有三烷基甲硅烷基乙炔基侧基的低聚并苯核）薄膜的溶液制造过程中的形态形成，这些分子已显示出创建高性能多功能电子器件的前景。分子模拟将用于计算自由能、溶解度和其他材料特性，这些特性将由介观尺度连续介质模拟使用。该研究将填补分子结构和溶液条件之间相互作用对（a）聚集、（b）薄膜生长的早期阶段和化学吸附表面改性剂的影响以及（c）OSC薄膜形成的复杂性的知识空白。多组分聚合物分子共混物。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。

项目成果

Computational characterization of charge transport resiliency in molecular solids

分子固体中电荷传输弹性的计算表征

• DOI: 10.1039/d1me00163a
• 发表时间: 2022-06
• 期刊: Molecular Systems Design & Engineering
• 影响因子: 3.6
• 作者: Pokuri, Balaji Sesha;Ryno, Sean M.;Noruzi, Ramin;Risko, Chad;Ganapathysubramanian, Baskar
• 通讯作者: Ganapathysubramanian, Baskar