Collaborative Research: DMREF: Organic Materials Architectured for Researching Vibronic Excitations with Light in the Infrared (MARVEL-IR)

非技术描述：红外线(IR)光的探测以深刻的方式支撑着现代科学、技术和社会，使人们能够观察常规探测器、成像器和照相机看不到的物体和信息。然而，尽管经过了几十年的发展，目前的红外半导体仍存在许多缺点，限制了它们的广泛使用和关键新兴技术的发展。该项目将研究全新的光-物质相互作用、理论和计算方法、具有定制电子结构的新型聚合物半导体，以及能够实现红外光的光学到电学转换的器件，这是有机材料的一种全新能力。这些材料和设备将满足对技术的功能和经济需求，这些技术可以满足关键的国家需求，并在气候变化、制造、能源、医疗保健、信息科学、消费者应用、未来航空航天和国防应用等许多领域产生全球社会影响。新的理论、合成、表征和设备进步将与空军研究实验室和行业合作伙伴关系结合起来，生产用于技术转移的新材料和设备。劳动力发展工作将通过共同指导、行业和国防部的互动、面向未被充分代表的高中生和本科生的接触以及研究和领导能力培训的专业发展活动，专注于多学科教育。技术描述：该项目将应对重大挑战，以彻底改变我们对电荷光生和新兴固态传输现象的理解，以便能够将有机材料中的红外光转换为光。为了实现这一目标，研究团队将在理论、计算、合成、光谱学和器件制造、工程和物理之间建立一个闭环。革命性的从头计算和含时量子化学计算结合了非绝热动力学，将首次提供对具有复杂激子、振动、极化子和自旋性质的相关有机材料中红外激发的详细了解。系统的理论-合成-光谱方法将被开发并应用于这些新的理论方法的基准测试，并将分子设计与新兴功能和跨越多个时空尺度的相干准粒子动力学联系起来。这将与基本的电光物理和器件性能相关，从而实现新的功能。这些新的基本设计原则将与经过实验验证的物理结构-性能模型和数据驱动的机器学习方法相结合，以模拟新的聚合物结构，快速筛选候选材料，提高性能，并创建新的材料库。这将为在整个IR中运行的共轭聚合物创建一个全面的材料基因组。因此，该项目将在有机电子设备方面实现全新的科学能力和革命性的性能，作为变革性技术的核心推动者。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: The detection of infrared (IR) light underpins modern science, technology, and society in profound ways, permitting the observation of objects and information that are invisible to conventional detectors, imagers, and cameras. However, despite decades of development, current IR semiconductors possess numerous drawbacks that limit their widespread use and the development of critical emerging technologies. This project will investigate completely new light-matter interactions, theoretical and computational approaches, novel polymer semiconductors with tailored electronic structures, and devices to enable optical to electrical transduction of IR light, a fundamentally new capability for organic materials. These materials and devices will satisfy the functional and economic requirements for technologies that can address critical national needs with global societal impacts in climate change, manufacturing, energy, healthcare, information science, consumer applications, future aerospace and defense-wide applications, and many others. New theoretical, synthetic, characterization, and device advances will coalesce with Air Force Research Labs and industry partnerships to produce new materials and devices for technology transfer. Workforce development efforts will focus on multidisciplinary education through co-mentorship, industry and Department of Defense interactions, outreach to underrepresented high school and undergraduate students, and professional development actives for research and leadership training.Technical Description: This project will address grand challenges to revolutionize our understanding of charge photogeneration and emerging solid-state transport phenomena in order to enable optical to electrical transduction of IR light from organic materials. To achieve this, the research team will establish a closed loop between theory, computation, synthesis, spectroscopy, and device fabrication, engineering, and physics. Revolutionary ab initio and time-dependent quantum chemical calculations that incorporate non-adiabatic dynamics will for the first-time provide detailed insight into IR excitations in correlated organic materials with complex excitonic, vibrational, polaronic, and spin properties. Systematic theory-synthesis-spectroscopic approaches will be developed and applied to benchmark these new theoretical approaches and correlate molecular design with emerging functionality and coherent quasiparticle dynamics across multiple spatiotemporal timescales. This will be related to the fundamental electro-optical physics and device performance, enabling new functionality. These new, foundational design principles will be combined with experimentally validated physical structure-property models and data-driven machine learning methods to simulate new polymer structures, rapidly screen materials candidates, improve performance, and create new material libraries. This will create a comprehensive materials genome for conjugated polymers that operate throughout the IR. Thus, this project will enable fundamentally new scientific capabilities and revolutionary performance in organic electronic devices, acting as a core enabler of transformative technologies.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.