A Chemically Guided Approach to the Discovery and Design of New Functional Materials
Our research combines the elements of the periodic table, informatics, and density functional theory (DFT) methods to discover and design new materials for energy production, energy storage, and water treatment, and to study both the natural and built environment. DFT is a great tool for this purpose because it is a robust and inexpensive computational method that yields detailed molecular level information about the interplay between atomic composition, ionic radii, oxidation and spin state, coordination environment, and the intramolecular interactions that make materials unique and potentially useful. There are a multitude of diverse structural motifs provided by nature, and each has a distinct set of properties that is influenced by their shape and chemical bonding environment. Harnessing the behavior of these diverse structures to create new materials with advanced functional properties is crucial; the technological breakthroughs necessary to address challenges related to human health, energy, and the environment will come only from an improved understanding of nanoscale phenomena. We are focused on the atomistic interactions within different structures that lead to a multitude of properties, and how tunable bonding environments and other molecular level factors will affect their potential uses.
The strategy we apply here uses known compounds that we can readily model as the springboard for new functional materials. We search databases for candidate families of compounds whose functional properties are a consequence of their distinct crystal structure and atomic arrangement. We can also use program to find other known structure types that are related to the original structure via mappable distortion patterns. This yields a more complete energy landscape and insight into the energetics of bulk phase transformations for known and as yet-to be reported structures. With this type of structure mapping one can employ a targeted search for potential transition state structures and then stabilize these intermediates using static (epitaxy/strain) or dynamic (applied electric/magnetic field) techniques. Simply by looking we can better understand the thermodynamics and kinetics of previously unmapped reactions!