Computational and Experimental Studies Towards Ideal Organic Semiconductors for Perovskite Solar Cells

非技术描述钙钛矿太阳能电池是一种令人兴奋和有前途的太阳能电池技术，在可再生能源的未来具有巨大的潜力。然而，还有一些重大的技术障碍需要克服，如设备稳定性和材料成本。该项目将计算和实验方法结合起来，以了解具有理想性能的有机半导体的基本设计原则。这些包括低成本、高稳定性和高效的电荷传输。这种材料可以制造廉价、高效、长期稳定的钙钛矿型太阳能电池。这种有机半导体也可能对有机光电子领域产生重大影响。该项目将吸引来自多个科学和工程学科的女性和少数族裔本科生和高中生作为跨学科团队的一部分参与研究。该项目还将促进对K-12学生和普通公众的外联努力。计划每年在K-12学校和公共活动中就可再生能源和循环塑料经济这两个全球性挑战举办多场讲座和演示，旨在吸引有才华的学生进入可再生能源研究领域。技术描述高电荷迁移率是溶液可加工有机半导体的研究目标。在这个项目中，一组研究人员的目标是设计和开发不仅具有高电荷迁移率的这种材料，而且还具有实际应用所必需的其他属性，如低成本、高化学和热稳定性、良好的成膜性、疏水性以及专门用于钙钛矿型太阳能电池应用的前沿轨道匹配。合理地选择了双氮杂环(DAH)核，并计算了具有或不具有附加功能(如极性或扩展共轭)的外围柔性基团对晶体有序和堆积基序、能带能量和电荷迁移率的影响。系统和广泛的计算研究不仅为实验探索提供了有希望的线索，而且有助于建立结构-堆积基元-电荷迁移率关系和结晶可溶液处理的有机半导体的设计规则。合成了理论研究预测的有希望的靶材，并对其薄膜的形态、光学和电荷传输特性进行了实验测量，并与理论预测进行了比较。一些DAH衍生物有望成为理想的有机空穴传输材料，包括高效和稳定的钙钛矿型太阳能电池所需的所有性能。这些DAH用于制造钙钛矿型太阳能电池，以评估其在同时提高器件效率、稳定性和成本效益方面的前景潜力。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Non-technical Description Perovskite solar cells are an exciting and promising solar cell technology with great potential for the future of renewable energy. However, there are significant technical hurdles to be overcome such as device stability and the cost of materials. This project combines computational and experimental approaches to understand the fundamental design principles of organic semiconductors with desirable properties. These include low-cost, high stability, and efficient charge transport. Such materials could enable the fabrication of inexpensive, efficient, and long-term stable perovskite solar cells. Such organic semiconductors could also have a significant impact on the field of organic optoelectronics. The project will attract female and minority undergraduates and high school students from multiple science and engineering disciplines to participate in research as part of an interdisciplinary team. The project will also foster outreach efforts to K-12 students and the general public. Multiple lectures and demonstrations on two global challenges, renewable energy & circular plastic economy, at K-12 schools and public events per year are planned with the aim of attracting talented students into the renewable energy research field. Technical Description High charge mobility is the critical property that has been targeted by the research community on solution-processable organic semiconductors. In this project, a team of researchers aims at designing and developing such materials possessing not only high charge mobility but also other attributes essential for practical applications such as low cost, high chemical and thermal stability, good film-forming properties, hydrophobicity, and frontier orbital matching specifically for perovskite solar cell applications. Diacenaphtho-fused heterocycle (DAH) cores have been rationally selected and peripheral flexible groups with or without additional functions such as polarity or extended conjugation are computationally evaluated regarding their effects on crystalline order and packing motifs, band energies, and charge mobilities. The systematic and extensive computational studies not only provide promising leads for experimental explorations but also help establish structure-packing motif-charge mobility relationships and crystalize design rules for solution-processable organic semiconductors. Promising targets predicted by theoretical studies are synthesized and their thin film morphological, optical, and charge transport properties are experimentally measured and compared with theoretical predictions. Some DAH derivatives are anticipated to be ideal organic hole-transporting materials that encompass all the desired properties for efficient and stable perovskite solar cells. Those DAHs are used to fabricate perovskite solar cells to gauge their promising potential in simultaneously improving device efficiency, stability, and cost-effectiveness.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.