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

非技术描述：各种设备类型中材料的性能--显示器用发光材料、晶体管用半导体化合物、太阳能电池用吸光材料--直接与原子或分子在固态中的排列方式有关。发现用于这些应用的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有序相关联的度量标准。这个高度协作的项目结合了化学、工程和物理方面的专业知识的研究人员，将通过开发计算模型来预测一类常见的高性能材料的固态顺序，从而加速新的电子和能源材料的开发。有了这个模型，就可以预测和制备具有最佳电子和光学性能的新分子结构，消除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。这个跨学科项目将为研究生和本科生研究人员提供广泛的市场技能培训，从计算到合成再到电子设备制造。随着计算模型的发展，3D打印技术将被用于提供本项目中研究的分子包装安排的实际模型，作为工业和学术设施旅游团的演示。技术描述：硅乙炔官能化的芳香族化合物是用于晶体管、光伏、传感器和二极管的常见的可溶性有机半导体。通过对硅乙炔取代基的烷基进行非常细微的改变，可以通过操纵固态顺序来显著提高性能，但目前的爱迪生方法对这种类型的调整是耗时和浪费的。OSCAR计划将为这类成功的分子半导体开发一个强大的计算模型，以预测作为炔官能化函数的固态有序性。将结构预测与电荷转移积分等性质的计算评估相结合，将产生一个迭代模型，能够预测理想的分子替代以获得最佳的固态电荷-载流子迁移率。计算模型将通过综合、结构分析、器件表征和测量来验证。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包括将水飞蓟功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.