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

用于钙钛矿太阳能电池的理想有机半导体的计算和实验研究

• 批准号: 2308895
• 负责人: Zhonghua Peng
• 金额: $ 30.98万
• 依托单位: University of Missouri-Kansas City
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-06-15 至 2025-05-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2308895&HistoricalAwards=false
• 关键词: Computational; Experimental; Studies; Towards; Ideal

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.

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，比如设备稳定性和材料成本。该项目结合了计算和实验方法来理解具有理想性能的有机半导体的基本设计原理。这些优点包括低成本、高稳定性和高效的电荷传输。这种材料可以制造廉价、高效、长期稳定的钙钛矿太阳能电池。这种有机半导体也可能对有机光电子学领域产生重大影响。该项目将吸引来自多个科学和工程学科的女性和少数民族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学生和公众的推广工作。每年计划在K-12学校和公共活动中举办多场关于可再生能源和循环塑料经济这两大全球性挑战的讲座和演示，目的是吸引有才华的学生进入可再生能源研究领域。高电荷迁移率是溶液可加工有机半导体研究的关键特性。在这个项目中，一组研究人员旨在设计和开发这种材料，不仅具有高电荷迁移率，而且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，良好的成膜性能，疏水性和前沿轨道匹配，专门用于钙钛矿太阳能电池应用。我们合理地选择了偶联杂环（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顺序和填充基序、能带能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-填料基序-电荷迁移率关系和溶液可加工有机半导体的结晶设计规则。合成了理论预测的有希望的目标，实验测量了它们的薄膜形态、光学和电荷输运性质，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，包含高效和稳定的钙钛矿太阳能电池所需的所有特性。这些dah被用来制造钙钛矿太阳能电池，以评估它们在同时提高设备效率、稳定性和成本效益方面的潜力。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。