Our major research interests are to identify novel inorganic solid-state materials displaying new crystal structures and interesting chemical/physical properties for energy applications, and to understand the inter-correlation of composition-structure-property of those materials by coupling theoretical investigations with experimental approaches. Our experimental efforts include (1) various high-temperature material syntheses using conventional furnaces, molten metal-flux, and arc-melting, (2) crystal structure characterization using powder and single crystal X-ray diffractions, and (3) analyses of chemical and physical property measurements. In addition, we utilize theoretical calculations based on density functional theory to understand the electronic structures and chemical bonding observed in those materials, which are responsible for the crystal structures and physical properties. Recently, we have expanded our research to include machine learning predictions to capture general trends and validate experimental findings in advanced energy materials.
Thermoelectric Zintl Phases
Investigation of a wide range of Zintl phase compounds, encompassing both the discovery of novel crystal structures and the optimization of existing phases through synergetic substitution and doping strategies. Focus is placed on enhancing the thermoelectric figure-of-merit by controlling structural selectivity and understanding fundamental electronic structure and chemical bonding. This research strives to minimize lattice thermal conductivity while enhancing electronic transport properties for high-performance energy conversion applications.
Integration of Machine Learning and Experiments
Integration of experimental synthesis with machine learning validation to capture complex, non-linear relationships between composition and performance. By bridging the gap between idealized theoretical models and experimental findings, this research establishes a powerful workflow for the accelerated discovery of innovative energy materials.
Li-Rich Intermetallic Compounds with Layered Structures
Design and characterization of intermetallic materials with layered structures potentially applicable as electrodes for lithium-ion batteries. Emphasis is given to uncovering the relationship between mixed/partial occupations and structural stability to develop high-capacity electrode materials with optimized charge carrier behaviors.
Magnetocaloric Materials for Energy Applications
Investigation of novel intermetallic compounds exhibiting giant magnetocaloric effect. Study of the fundamental phase transitions and the driving forces behind structural transformations for next-generation magnetic cooling technologies.
Single crystal growth and size control by using a molten-metal flux reaction method
Growth of high-quality single crystals utilizing the molten-metal flux reaction method. This approach enables precise control over crystal morphology and size, including morphology shifts from cubic to octahedral shapes. Investigation of crystal-growth mechanisms under varied reaction conditions produces well-defined specimens essential for in-depth structural characterization and physical property measurements.
