Using Inorganic Chemistry to Design New Functional Semiconductors with a Computer

The design and discovery of new inorganic semiconductors to be used as platforms for functional properties can be expedited by investigating already synthesized and characterized compounds whose merits may have been previously overlooked. Here we use data-enabled methods that combine searchable crystallographic databases, group theory, and first-principles density functional theory calculations to create new semiconductors to function over a wide range of chemical environments. We investigate a family of known A₂BX₃ compounds as solid-state materials for applications such as solar harvesting and energy storage, and then use inorganic chemistry and group theory to explain how distortions in the 1D chains present in the structure types can lead to the microscopic mechanisms of ferroelectricity and antiferroelectricity that we predict. We then use compositional tuning to determine the optimal chemical formulas and ground state properties of a new class of inorganic semiconductors to be used for solar energy harvesting and storage. Ultimately, we would like to create a family of materials whose compositions span a wide set of cations and anions, specifically oxide and chalcogenides, to complement well-established semiconductors like the <i>ABX</i>₃ perovskites, Dion-Jacobson, and Ruddlesden-Popper phases.