SusChEM - Collaborative Research: Universal Understanding of Push-Pull D-A compounds and Prescriptive Materials Design for Optimized Bulk-Heterojunction Photovoltaics

SusChEM - 合作研究：推挽 D-A 化合物的普遍理解和优化体异质结光伏的规范材料设计

• 批准号: 1603461
• 负责人: Francis Spano
• 金额: $ 15.78万
• 依托单位: Temple 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: 2016-09-01 至 2019-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1603461&HistoricalAwards=false
• 关键词: SusChEM; Collaborative; Research; Universal; Understanding

The sun represents the most abundant potential source of sustainable energy on earth. Solar cells that use organic conducting polymers to convert light to electricity ? organic photovoltaic devices - offer a potentially low-cost route for renewable electricity production. In general, the low cost is offered through use of potentially inexpensive polymer materials and scalable polymer film based processing. However, current organic polymer solar cells currently suffer from low efficiencies combined with high material costs. Since improved materials are critical to commercial viability, the goal of this project is to develop and characterize more effective, low cost, sustainable, materials for organic photovoltaic devices. These new materials will be based on the squaraines, a class of organic dye materials. The key innovation of this effort is the development and use of theoretical modeling tools to screen for the best candidate molecules that optimize device performance characteristics. The candidate materials will then be synthesized using methods of green chemistry to enable low cost, sustainable materials that preserve the desired properties. The educational activities associated with this project will provide research participation opportunities for hearing-impaired students through the National Institute for the Deaf at the Rochester Institute of Technology.Organic polymer-based photovoltaic (OPV) solar cells currently suffer from low efficiencies and high manufacturing costs, due in part to difficulties associated with attaining tight polymer morphology control. Higher efficiencies can be obtained with donor-acceptor type compounds designed to address bandgap and energy level requirements, if the molecular design rules can be realized from a first-principles perspective to optimize material properties for best device performance. Squaraines are class of organic photoconductors that offer several potential advantages as small band gap organic molecules for OPV devices, including ease of purification, scalable and consistent synthesis, and tunable functionality for prescriptive molecular design. This research will combine theory, materials synthesis, and critical property characterization studies to develop a fundamental framework for molecular design of donor-acceptor molecules in OPV devices based on squaraine compounds. The first objective is to develop and use theoretical models to simulate the morphology-based spectroscopy for a series of squaraines, compounds representative of the total set of done-acceptor type OPV targets. The theory will describe how morphological and molecular structure influences critical processes, including absorption spectrum, the excited states, and the intermolecular charge transfer integral. Thus, when the models are experimentally validated through spectroscopy, a more complete understanding of these processes will lead to a prescriptive design for idealized materials optimized at all critical properties needed for OPV, including solar spectrum absorption overlap, exciton diffusion, exciton dissociation, and charge transport. Based on the findings from the first objective, under the second objective, squaraines will be modified for processing in non-toxic solvents to enable low cost, sustainable, and scalable materials synthesis. Device fabrication and testing will confirm which critical OPV properties have been improved in these materials. Overall, this research is expected to lead to a more a comprehensive understanding of the excited state properties of squaraines, optimization of their critical properties for best OPV device performance based on rational molecular design, and scalable and sustainable methods for the synthesis of these materials and their integration into bulk heterojunction OPV devices.

太阳代表了地球上最丰富的可持续能源。 使用有机导电聚合物将光转换为电的太阳能电池？有机光伏设备 - 为可再生电力生产提供了潜在的低成本途径。 通常，通过使用潜在的廉价聚合物材料和基于可扩展的聚合物膜的加工来提供低成本。 但是，当前的有机聚合物太阳能电池目前患有低效率，结合了较高的材料成本。由于改进的材料对商业可行性至关重要，因此该项目的目标是开发和表征有机光伏设备的更有效，低成本，可持续性材料。 这些新材料将基于Squaraines，这是一类有机染料材料。这项工作的关键创新是开发和使用理论建模工具来筛选优化设备性能特征的最佳候选分子。 然后，将使用绿色化学方法合成候选材料，以实现低成本，可持续的材料，以保留所需的特性。 与该项目相关的教育活动将通过罗切斯特技术研究所的国家聋人研究所为受听力障碍的学生提供研究参与机会。基于有机聚合物的光伏电池（OPV）太阳能电池目前遭受低效率和高生产成本的损失，部分原因是与获得紧密的聚合物运动相关的困难。 如果可以从第一原则的角度实现分子设计规则，则可以使用旨在满足带隙和能级要求的供体 - 受体类型化合物来获得较高的效率。 Squaraines是一类有机光电导体，它作为OPV设备的小带隙有机分子提供了多种潜在优势，包括易于纯化，可缩放和一致的合成，以及针对处方分子设计的可调功能。 这项研究将结合理论，材料合成和关键性质表征研究，以开发基于Squaraine化合物的OPV设备中供体 - 受体分子分子设计的基本框架。 第一个目的是开发和使用理论模型来模拟一系列Squaraines的基于形态的光谱，这是代表装修型OPV目标总组的化合物。该理论将描述形态和分子结构如何影响关键过程，包括吸收光谱，激发态和分子间电荷转移积分。因此，当通过光谱法实验验证模型时，对这些过程的更完整的了解将导致针对OPV所需的所有关键特性优化的理想化材料的规范设计，包括太阳光谱的吸收重叠，激烈的扩散，激烈的激发，激子解离和电荷运输。 根据第一个目标的发现，在第二个目标下，将修改Squaraines在无毒溶剂中进行处理，以实现低成本，可持续和可扩展的材料合成。 设备制造和测试将确认这些材料中有哪些关键OPV特性得到了改善。 总体而言，这项研究有望使对Squaraines的激发状态的激发状态的特性，基于合理分子设计的最佳OPV设备性能的优化以及可扩展和可持续的方法来更全面地了解其关键特性，以使这些材料合成这些材料及其整合到整体中的OPV OPV设备。