Design of Heteroanionic Materials

含有过渡金属和氧的材料由于其有用的性质而用于许多不同的技术中，从可以改变其电极化的材料（铁电性）到可以在高温下无电阻导电的材料（高温超导性）。这些独特的性质源于可极化的氧离子。国家的一个重要优先事项是加速发现新化合物，特别是那些具有多种阴离子而不是多种阳离子的化合物。这些“多阴离子”或杂阴离子材料（其中丰富的元素如氮或氟取代了一些氧离子）可以实现在较简单的氧化物材料中难以实现的上级官能度。为此，该奖项支持的研究将提供有关这些材料的原子尺度结构如何控制其宏观性质的新知识。该项目将建立设计方法，说明控制不同阴离子类型的顺序的策略。这将指导选择使用哪些化学元素和原子排列来获得对推进当前和未来技术至关重要的所需电子，磁性和光学特性。此外，该奖项还支持多层次的教学和培训学生。新材料发现的能力将被纳入课程，以扩大在STEM领域代表性不足的学生的参与。主要研究者和小组成员将参加公共外联活动。本科生和研究生也将获得跨学科的培训和体验的机会，有助于熟练的科学劳动力的发展。PI将开发可访问的教育材料，包括低成本的高保真3D打印模型，以传授关键技能并提高高中生的公平性。这些共同的努力将使学生、教师和工人获得高科技全球竞争性职业所需的知识。技术概述杂阴离子材料，其中使用固有的地球丰富元素（N、F等）的阴离子取代。转化为氧化物，使得能够设计在化学上更简单的同阴离子化合物中仍然难以实现的上级官能度。然而，在这个新生的领域中，结构-性质关系的发展很差，对阴离子有序-无序对物理性质的影响的了解很少。该项目的目标是（1）采用杂阴离子材料设计方案，以了解新制度中局部和扩展晶体结构，阴离子顺序以及电子和磁性响应之间的相互作用;（2）推进新的杂阴离子材料，其表现出上级目前可用的同质阴离子材料的合作现象。该项目将采用计算策略进行设计和发现，该策略将现象学建模，紧束缚模型，从头计算模拟和对称性分析与最先进的电子结构方法相结合，以建立描述性和预测性设计模型。该项目还利用了大量的合作实验，重点关注预测化合物的合成和结构-性质表征，并以第一原理稳定性和可合成性评估为指导。PI与多阴离子合成和表征方面的领先专家正在进行合作;在这里获得的理解将刺激实验方法，反之亦然。该项目的成功将通过推进通过多种可持续阴离子调节功能的科学框架来造福社会。这些见解可能有助于开发用于微电子的电、光、磁和量子元件，满足作为美国经济增长和领导力主要驱动力的各种节能计算、量子信息技术和通信系统的需求。该项目协同整合研究和教育，以扩大STEM领域代表性不足的群体的参与。它开发了创新的本科和研究生课程，结合了该项目的尖端材料发现能力。通过直接参与，学生接受动手，跨学科的培训。此外，PI和他们的团队将创建可访问的，低成本的教育工具和符合下一代科学标准的3D打印建模工具包。这些资源将帮助贫困高中生建立基本的STEM能力。通过这种多方面的方法，该项目旨在赋予和装备多样化的新一代学生，教师和工人。该奖项反映了NSF的法定使命，并被认为值得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来支持。

NONTECHNICAL SUMMARYMaterials containing transition metals and oxygen are used in many different technologies because of their useful properties, ranging from materials that can change their electrical polarization (ferroelectricity) to materials that can conduct electricity with no resistance at high temperatures (high-temperature superconductivity). These unique properties arise from the polarizable oxide ions. An important national priority is accelerating the discovery of new compounds, especially those with more than one type of anion instead of multiple cations. These “multi-anion” or heteroanionic materials, in which abundant elements like nitrogen or fluorine substitute for some of the oxygen ions, can enable superior functionality that is difficult to achieve in simpler oxide materials. To that end, this award supports research that will provide new knowledge about how the atomic scale structures of these materials govern their macroscopic properties. The project will establish design approaches that account for strategies to control the ordering of the different anion types. This will guide the choice of which chemical elements and atomic arrangements to use to obtain desired electronic, magnetic, and optical properties crucial for advancing current and future technologies.Additionally, this award supports teaching and training students at multiple levels. The capabilities for new material discovery will be integrated into curricula to broaden participation of underrepresented students in STEM fields. The principal investigator and group members will participate in public outreach events. Undergraduate and graduate students will also gain interdisciplinary training and experiential opportunities, contributing to the development of a skilled scientific workforce. The PI will develop accessible educational materials, including low-cost high-fidelity 3D printed models to impart critical skills and improve equity for high-school students. These concerted efforts will empower students, teachers, and workers with proficiencies needed for high-tech globally competitive careers.TECHNICAL SUMMARYHeteroanionic materials, in which one uses anion substitution of inherently earth-abundant elements (N, F, etc.) into oxides, enable the design of superior functionality that remains elusive in chemically simpler homoanionic compounds. Structure-property relationships, however, are poorly developed within this nascent field, intensified by a minimal understanding of anion order-disorder effects on physical properties. The project goals are to (1) employ a heteroanionic materials design scheme to understand the interplay among local and extended crystal structure, anion order, and electronic and magnetic responses in new regimes; and to (2) advance new heteroanionic materials exhibiting cooperative phenomena superior to those found in currently available homoanionic materials. This project will pursue design and discovery using a computational strategy, which integrates phenomenological modeling, tight-binding models, ab initio simulations, and symmetry analysis with state-of-the-art electronic structure methods to build both descriptive and predictive design models. The project also leverages substantial collaborative experimentation, focusing on synthesis and structure-property characterization on predicted compounds, guided by first-principles stability and synthesizability assessments. The PI has ongoing collaborations with leading experts in multianion synthesis and characterization; understanding derived here will stimulate experimental methods and vice versa. Success in the project will benefit society by advancing a scientific framework for tuning functionality through multiple sustainable anions. These insights may contribute instrumental in the development of electrical, optical, magnetic, and quantum components for microelectronics, catering to diverse energy-efficient computing, quantum information technologies, and communication systems that serve as major drivers of U.S. economic growth and leadership.This project synergistically integrates research and education to broaden participation of underrepresented groups in STEM fields. It develops innovative undergraduate and graduate curricula incorporating the project’s cutting-edge materials discovery capabilities. By participating directly, students receive hands-on, interdisciplinary training. Additionally, the PI and their team will create accessible, low-cost educational tools and 3D printed modeling kits aligned with Next Generation Science Standards. These resources will help underprivileged high school students build essential STEM competencies. Through this multifaceted approach, the project aims to empower and equip a diverse new generation of students, teachers, and workers.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.