Defining Reaction Paths for Chalcogenide Materials Discovery

第一部分：非技术总结新材料的使用对社会进步至关重要，而固态材料对现代经济至关重要。在NSF材料研究部固态和材料化学计划的支持下，首席研究员和他的研究小组开发了合成的基本原理，并将它们应用于金属硫化物的化学，这在各种科学研究和技术中都是重要的。因此，他们追求具有挑战性的新方向，发现和合成新材料。该项目的重点是控制导致固态硫化物的反应，以避免已知的材料，并研究它们的晶体结构、物理性质和潜在的技术影响。这项研究挑战并加强了对这一化学领域的科学理解，并在影响新技术的同时改进了现有的技术应用。例如，这项研究导致了新的原子排列和新的半导体、量子材料和离子交换吸附材料的发现，用于环境修复。该项目还对固态和材料合成专业的研究生的培训、解决问题的能力和教学方法产生了重大影响。它有助于培养一支了解新材料作为尖端科学和技术催化剂的能力的劳动力队伍。此外，该项目为研究生和本科生，特别是那些来自代表性不足的社区的学生提供了一系列机会，以获得批判性思维技能，这将推动未来的科学研究。第2部分：技术总结该项目由美国国家科学基金会材料研究部的固体和材料化学计划支持，致力于开发工具、概念和反应路径，包括智力和实验，以合理地制备新材料。它围绕着基础科学问题展开：(A)能否通过找到合适的反应路径来设计新的半导体？(B)助熔剂和非助熔剂反应研究的见解是否有助于定向合成？(C)是否可以将不同的反应路径归类为一般的合成方法？(D)硫族化合物的不同主题能否带来增强的性质？这项研究追求的新方向迄今已被证明是非常具有挑战性的。例如，通过填充星型结构(换句话说，通过在具有一些最常见结构类型的化合物中插入额外的原子来创造新材料)来追求新的相。亚里士多型是一种高对称性的晶体结构类型，可以被视为低对称性结构的理想化版本)，b)稳定扩展结构中的新型碲金属酸盐构建块，c)使用一种新的助熔剂合理地合成混合阴离子化合物氧硫属化合物。这些方面代表了硫化物固态化学的前沿。它们与首席研究人员对新化合物的新物理性质的持续兴趣相一致，而不仅仅是结构表征。一个成功的项目的好处是具有广泛的洞察力，推动固体和材料化学的尖端技术，发现具有诱人的物理化学性质和潜在应用的新材料，以及对导致新硫化物的反应路径的新知识。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。

PART 1: NON-TECHNICAL SUMMARYThe use of new materials is essential for societal advancement, and solid state materials are critical to the modern economy. With this project, supported by the Solid State and Materials Chemistry Program in NSF’s Division of Materials Research, the principal investigator and his research group develop fundamental principles of synthesis and apply them to the chemistry of metal chalcogenides, which are important in various scientific investigations and technologies. Thereby they pursue challenging new directions, discover and synthesize new materials. The project focuses on controlling reactions leading to solid state chalcogenides to avoid known materials and studying their crystal structure, physical properties, and potential technological impact. This research challenges and enhances scientific understanding in this field of chemistry and improves existing technological applications while impacting new ones. For example, the reseach leads to the discovery of new atomic arrangements and novel semiconductors, quantum materials, and ion-exchange sorbent materials for environmental remediation. The project also significantly impacts the training, problem-solving abilities, and pedagogy of graduate students specializing in solid-state and materials synthesis. It aids in developing a competent workforce that comprehends the role of novel materials as catalysts for cutting-edge science and technology. Moreover, the project presents a range of opportunities for graduate and undergraduate students, particularly those from underrepresented communities, to acquire critical thinking skills that will advance scientific research in the future. PART 2: TECHNICAL SUMMARYThe project, supported by the Solid State and Materials Chemistry Program in NSF’s Division of Materials Research, addresses the development of tools, concepts, and reaction paths, both intellectual and experimental, to prepare new materials rationally. It is centered around fundamental science questions: (a) Can new semiconductors be designed by finding proper reaction paths? (b) Can insights from flux and non-flux reaction studies aid targeted synthesis? (c) Can distinct reaction paths be categorized for generalized synthetic methodologies? (d) Can chalcogenides' diverse motifs lead to enhanced properties? The research pursues new directions that have proven very challenging to date. For example, the pursuit of new phases by a) stuffing aristotype structures (in other words, to create new materials by inserting extra atoms in compounds possessing some of the most common structure types. Aristotype is a high-symmetry crystallographic structure type that can be viewed as an idealized version of a lower-symmetry structure), b) stabilizing novel tellurometallate building blocks in extended structures, c) developing synthesis of mixed anion compounds oxy-chalcogenides in a rational manner using a new kind of flux. These aspects represent the cutting edge of chalcogenide solid-state chemistry. They align with the principal investigator’s ongoing interest in novel physical properties of new compounds beyond mere structural characterizations. The benefits of a successful project are broad insights advancing the cutting edge of solid state and materials chemistry, the discovery of novel materials with attractive physical and chemical properties and potential applications, and new knowledge of reaction paths leading to new chalcogenides.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.