NSF Award
2413680
NONTECHNICAL SUMMARY<br/><br/>Materials 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.<br/><br/>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.<br/><br/>TECHNICAL SUMMARY<br/><br/>Heteroanionic 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.<br/><br/>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.<br/><br/>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.
