Grant Details: This collaborative research project grant, awarded July 1, 2025, by the National Science Foundation (NSF) Division of Materials Research under the Mathematical and Physical Sciences program (CFDA 47.049), provides $163,248 to Middle Tennessee State University for research extending through October 31, 2027.
Products and Services: The project delivers accelerated structure prediction capabilities for hybrid organic-inorganic structures (HOIS), specifically metal-halide perovskites, through an integrated research approach combining X-ray structure database analysis, molecular dynamics simulation, and machine learning algorithms. Key deliverables include composition-structure relationship insights, identification of preferred structural dimensionality and lattice distortions, and rapid prediction methodologies for perovskite-type structures from starting materials. The research team will explore approximately 1,000 new HOIS compounds, more than doubling the existing range of known structures. External collaborations with the Air Force Research Laboratory and National Renewable Energy Laboratory will validate newly synthesized structures and theoretical models for applications in solar cells, light-emitting diodes, transistors, sensors, spintronics, and catalysts. The project team comprises four principal investigators across three universities, including New Mexico Highlands University, a Hispanic-serving institution, and will incorporate workforce development and educational training components alongside core research activities.