DMREF: Collaborative Research: Organic Semiconductors by Computationally-Accelerated Refinement (OSCAR)

非技术描述：各种器件类型中材料的性能-显示器的发光材料，晶体管的半导体化合物，太阳能电池的光吸收材料-与原子或分子在固态中的排列方式直接相关。为这些应用发现新分子的一个主要障碍是完全缺乏将分子结构与其可能的固态顺序相关联的度量。这个高度合作的项目将研究人员与化学，工程和物理专业知识相结合，将通过开发计算模型来预测常见的高性能材料的固态顺序，从而加速新电子和能源材料的开发。有了这个模型，具有最佳电子和光学特性的新分子结构将被预测和制备，消除了与当前合成和筛选方案相关的浪费时间，精力，危险和废物产生。这个跨学科的项目将提供培训，研究生和本科生的研究人员在广泛的市场技能，从计算通过合成到电子设备制造。随着计算模型的发展，3-D打印技术将用于提供本项目中研究的分子堆积排列的实际模型，作为工业和学术设施旅游团的示范者。技术描述：甲硅烷基乙炔官能化芳烃是常见的可溶性有机半导体，用于晶体管，光敏器件，传感器和二极管。对甲硅烷基乙炔取代基的烷基基团的非常细微的改变可以通过它们对固态有序的操纵而产生性能的实质性改善，但是目前的爱迪生方法对这种类型的调谐是耗时且浪费的。OSCAR计划将开发一个强大的计算模型来预测这类成功的分子半导体的固态有序性作为炔官能化的函数。耦合结构预测与计算评估的性质，如电荷转移积分，将产生一个迭代模型，能够预测理想的分子取代最佳的固态电荷载流子迁移率。计算模型将通过合成、结构分析以及器件表征和测量进行验证。来自实验研究的反馈将进一步加强计算模型。该方法的最终验证将涉及将甲硅烷基乙炔官能化策略应用于以前未研究的发色团，以产生一个强大的结构预测包，供广大科学界使用。

NON-TECHNICAL DESCRIPTION: The performance of materials in a wide array of device types - light-emitting materials for displays, semiconducting compounds for transistors, light-absorbing materials for solar cells - is directly related to the way the atoms or molecules are arranged in the solid-state. A major hurdle to the discovery of new molecules for these applications is the complete lack of metrics to correlate the structure of a molecule with its likely solid-state order. This highly collaborative project, combining researchers with expertise in chemistry, engineering, and physics, will accelerate the development of new electronic and energy materials by developing computational models to predict solid-state order for a common class of high-performance materials. With this model in hand, new molecular structures with optimal electronic and optical properties will be predicted and prepared, eliminating the wasted time, effort, hazards, and waste-generation associated with current synthesis and screening protocols. This interdisciplinary project will provide training to graduate and undergraduate researchers in a wide array of marketable skills, ranging from computation through synthesis to electronic device fabrication. As the computational models develop, 3-D printing technologies will be used to provide hands-on models of the molecular packing arrangements studied in this project as demonstrators for industrial and academic facility tour groups.TECHNICAL DESCRIPTION: Silylethyne-functionalized aromatics are common soluble organic semiconductors used in transistors, photovoltaics, sensors, and diodes. Very subtle changes to the alkyl groups of the silylethyne substituent can yield substantial improvement in performance by their manipulation of solid-state order, but the current Edisonian approach to this type of tuning is time-consuming and wasteful. The OSCAR program will develop a robust computational model to predict solid-state order as a function of alkyne functionalization for this successful class of molecular semiconductors. Coupling structural predictions with computational evaluation of properties, such as charge-transfer integrals, will yield an iterative model capable of predicting the ideal molecular substitution for optimum solid-state charge-carrier mobility. The computational model will be validated by synthesis, structural analysis, and device characterization and measurement. Feedback from experimental studies will further strengthen the computational models. Final validation of the approach will involve application of the silylethyne functionalization strategy to previously un-studied chromophores, to yield a robust structure-predicting package to be made available to the scientific community at large.