CAS: Development of Structure-Property Relationships in Photoluminescent Bismuth Organic Materials

发光材料是一种暴露在电磁辐射下会发光的化合物，用于从灯泡到伪造油墨等日常技术中。然而，对于现有技术中常用的组件的可持续性、价格和毒性，人们一直存在担忧。该项目由材料研究部固态和材料化学项目和化学部化学结构、动力学和机制B项目支持，通过实验和计算方法相结合，开发了基于铋的发光材料的设计原则。铋是一种廉价的、全球采购的、环保的元素。实验研究的重点是铋基化合物的制备和引起发光的特征的原子水平表征。这些努力与补充的计算研究相结合，进一步阐明了支持观测到的发光的因素。从这些研究中获得的见解从根本上提高了我们控制铋基化合物性质的能力，并为发光材料设计提供了一个新的平台。此外，该研究还与支持正式K-12科学课程的活动相结合，并通过与史密森学会等当地合作伙伴的合作促进STEM参与。可调谐发光材料是一类重要的化合物，因为它们在从节能照明到传感技术等领域都有应用。然而，用全球可用的、廉价的、无毒的元素制造材料，有明显的优势。该项目由材料研究部固体与材料化学项目和化学部化学结构、动力学和机制B项目支持，将广泛地建立由分子复合物和簇构成的铋基化合物的结构-性质关系。利用x射线衍射、温度依赖光谱测量和计算研究，将分子结构和非共价相互作用的结构特征与光致发光行为的相关性，提供了对具有闭壳ns2电子构型的金属离子如何通过结构修饰、电子效应和扩展的非共价相互作用来调节材料性质的见解。这项工作将促进我们对主基团合成、配位和材料化学的理解，并为实现主基团配位和材料化学的更多应用方面提供必要的新知识。这些努力与该集团的承诺相结合，即通过开发各种支持K-12学生和教师的教育活动，帮助学生为劳动力中的各种职业做好准备，并扩大STEM学科的参与。当地的合作伙伴关系利用了该组织与史密森尼学会等机构的接近性，吸引了大量的受众，并广泛地促进了STEM的参与。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。

NON-TECHNICAL SUMMARYLuminescent materials – compounds that emit light upon exposure to electromagnetic radiation – are used in every-day technologies ranging from light bulbs to counterfeiting inks. Yet there are ongoing concerns regarding the sustainability, price, and toxicity of the components commonly used in existing technologies. In this project supported by the Solid State and Materials Chemistry Program in the Division of Materials Research and Chemical Structure, Dynamics, and Mechanisms B Program in the Division of Chemistry, design principles for luminescent materials based on bismuth – a cheap, globally sourced, environmentally benign element – are developed by pairing experimental and computational approaches. The experimental studies focus on the preparation and atomic-level characterization of the features that give rise to luminescence in bismuth-based compounds. These efforts are coupled with complementary computational studies that further elucidate the factors that underpin the observed luminescence. The insight gained from these studies fundamentally advances our ability to control the properties of bismuth based compounds and provides a new platform for luminescent materials design. Additionally, the research is integrated with activities that support formal K-12 science curricula and fosters STEM engagement through collaboration with local partners including the Smithsonian institution.TECHNICAL SUMMARYTunable luminescent materials are an important class of compounds due to their application in areas ranging from energy-efficient lighting to sensing technologies. Yet there are obvious advantages to the development of materials built from globally available, cheap, nontoxic elements. This project, supported by the Solid State and Materials Chemistry Program in the Division of Materials Research and Chemical Structure, Dynamics, and Mechanisms B Program in the Division of Chemistry, will broadly establish structure-property relationships in bismuth-based compounds built from molecular complexes and clusters. Correlation of structural features, both molecular structure and noncovalent interactions, with photoluminescent behavior using X-ray diffraction, temperature dependent spectroscopic measurements, and computational studies will provide insight into how metal ions with closed shell ns2 electron configurations can be used to tune material properties through structural modifications, electronic effects, and extended noncovalent interactions. Such work will advance our understanding of main group synthetic, coordination, and materials chemistry and afford new knowledge that is essential to the realization of the more applied aspects of main group coordination and materials chemistry. These efforts are integrated with the group’s commitment to preparing students for diverse careers in the workforce and broadening participation in STEM disciplines via the development of a variety of educational activities that support K-12 students and teachers. Local partnerships leverage the group’s proximity to institutions such as the Smithsonian to reach a large audience and broadly catalyze STEM engagement.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.