CAREER: First-Principles Investigation of Energy Transport Within Ordered Organic Assemblies

非技术性总结该职业奖支持计算研究和教育，重点是理解光与碳基有机分子有序组装的相互作用，目标是实现先进的太阳能转换材料。太阳能转换是指利用太阳光并将其转化为电能或化学能的过程;这是一项有前途的技术，可用于应对与预计未来能源需求增长相关的挑战。这项技术需要新的材料，专门设计来实现更高效和廉价的太阳能转换装置。与太阳能转换装置中使用的传统无机材料相比，有机材料是丰富的，并且可以使用合成有机化学技术广泛地调节它们的性质。PI将利用先进的计算机模拟技术来研究有机组件内的电子如何对光做出响应，并开发分子结构对电子特性影响的物理直观模型。本研究的目的是利用计算机模拟发现新的规则，设计出能够有效转换太阳能的有机组件。本项目将通过多种渠道将教育和推广与研究结合起来。PI将把本研究项目中开发的模拟方法纳入研究生课程“计算材料科学”。与波士顿大学技术创新学者计划合作，有兴趣成为教师的本科生将在整个波士顿地区的不同高中为教学做出贡献，课程计划将制定，其中包括研究对太阳能转换的适用性。PI将与研究团队一起参与波士顿大学的U-Design项目，通过设计项目向中学生介绍计算科学。与BU外联和多样性计划合作，研究团队将向世界各地的博物馆部署活动套件，向更广泛的社区介绍科学概念。该职业奖支持计算研究和教育，旨在发展对有机组件内光激发和能量转移的物理直观理解。有机材料是一类高度可调的光学活性材料，在光化学和人工光合作用方面具有广阔的应用前景。有机化学领域可以以很高的精度合成分子组装体;然而，缺乏设计这些系统以实现有效能量转移所需的理解。理论和计算将被用来开发一个更深层次的物理直觉的有机材料的激发态。该项目的重点是长程有序对凝聚相有机分子光学性质的作用。PI和研究团队将采用第一性原理电子结构理论，以更好地了解如何控制有序有机组件内的光激发态，以提高光伏和光催化效率。结构-性质关系的确定对于新分子的设计至关重要; PI和她的研究团队将量化光激发态的各个方面，例如激子与声子的相互作用，这会显著影响能量转移和转换，但理解和量化具有挑战性。此外，这些研究将阐明激子效应强的系统中电子空穴对的行为。此外，新的计算方法将被开发用于探测电子-声子相互作用的作用，这是非常困难的扩展系统的特点。旨在验证预测的实验合作者的反馈将用于改进计算方法，从而增加本研究的影响。这项研究的最终结果将是提供新的设计规则，使有机材料的开发，可以有效地引导光学激发沿着分子组装。该项目将通过多种渠道将教育和推广与研究相结合。PI将把本研究项目中开发的模拟方法纳入研究生课程“计算材料科学”。与波士顿大学技术创新学者计划合作，有兴趣成为教师的本科生将在整个波士顿地区的不同高中为教学做出贡献，课程计划将制定，其中包括研究对太阳能转换的适用性。PI将与研究团队一起参与波士顿大学的U-Design项目，通过设计项目向中学生介绍计算科学。该研究团队将与BU外联和多样性计划合作，向世界各地的博物馆部署活动套件，向更广泛的社区介绍科学概念。该奖项反映了NSF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。

NONTECHNICAL SUMMARYThis CAREER award supports computational research and education focused on understanding the interaction of light with ordered assemblies of carbon-based organic molecules, with the goal of realizing advanced solar energy conversion materials. Solar energy conversion refers to the process of harnessing light from the sun and converting it to electricity or chemical energy; this is a promising technology for addressing the challenges associated with the projected future growth in energy needs. This technology requires new materials, designed specifically to achieve more efficient and inexpensive solar energy conversion devices. In contrast to the traditional inorganic materials used in solar energy conversion devices, organic materials are abundant, and their properties can be extensively tuned using techniques of synthetic organic chemistry. The PI will utilize advanced computer simulation techniques to investigate how electrons within organic assemblies respond to light and develop physically intuitive models of the influence of molecular structure on electronic properties. The goal of this research is to use computer simulation to discover new rules to design organic assemblies that can convert solar energy efficiently.This project will integrate education and outreach with research through numerous channels. The PI will incorporate simulation methods developed in this research project into the graduate level course "Computational Materials Science". In collaboration with the Boston University Technology Innovation Scholars Program, where undergraduate students interested in becoming teachers will contribute to teaching at diverse high schools throughout the Boston area, lesson plans will be developed that incorporate the applicability of the research to solar energy conversion. Together with the research team, the PI will participate in the Boston University U-Design program, introducing middle school age kids to computational science by means of design projects. In collaboration with the BU Outreach and Diversity Program, the research team will deploy activity kits to museums across the world, introducing the scientific concepts to the broader community. TECHNICAL SUMMARYThis CAREER award supports computational research and education aimed at developing a physically intuitive understanding of optical excitations and energy transfer within organic assemblies. Organic materials are a highly tunable class of optically active materials that are promising for photovoltaics and artificial photosynthesis. The field of organic chemistry can synthesize molecular assemblies with a great degree of precision; however, understanding needed to design these systems for efficient energy transfer is lacking. Theory and computation will be used to develop a deeper physical intuition about the excited-states of organic materials. This project focuses on the role of long-range order on the optical properties of organic molecules in the condensed phase. The PI and research team will employ first-principles electronic structure theory to better understand how optically excited states within ordered organic assemblies can be controlled to deliver improved photovoltaic and photocatalytic efficiency. The determination of structure-property relationships is critical for the design of new molecules; the PI and her research team will quantify aspects of the optically excited state, such as the interaction of excitons with phonons, which significantly impacts energy transfer and conversion but is challenging to understand and quantify. Furthermore, these studies will shed light on the behavior of electron-hole pairs in systems where excitonic effects are strong. Additionally, new computational methodology will be developed for probing the role of electron-phonon interactions, which are very difficult to characterize in extended systems. Feedback from experimental collaborators aiming to validate the predictions will be used to improve the computational approach, and thereby increasing the impact of this research. The ultimate result of this research will be to provide new design rules to enable the development of organic materials that can efficiently direct optical excitations along molecular assemblies.This project will integrate education and outreach with research through numerous channels. The PI will incorporate simulation methods developed in this research project into the graduate level course "Computational Materials Science". In collaboration with the Boston University Technology Innovation Scholars Program, where undergraduate students interested in becoming teachers will contribute to teaching at diverse high schools throughout the Boston area, lesson plans will be developed that incorporate the applicability of the research to solar energy conversion. Together with the research team, the PI will participate in the Boston University U-Design program, introducing middle school age kids to computational science by means of design projects. In collaboration with the BU Outreach and Diversity Program, the research team will deploy activity kits to museums across the world, introducing the scientific concepts to the broader community.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.