The interplay of first-principles density functional theory and experiments has already led to the optimization of tunable band gaps, polarizations, and compositions for well-known families of oxides and chalcogenides. These functional materials need to be readily synthesized and potentially operate in different regimes of temperature, pressure, humidity, etc. Here we combine crystallographic database mining and high-performance computing to discover and design new examples of functional materials. Ultimately, we would like to examine a family of materials whose compositions span a wide set of cations and anions, specifically oxide and chalcogenides, to complement well-established materials like the ABX3 perovskites and Ruddlesden-Popper phases. We focus on finding new examples of functional materials called ferroelectrics and antiferroelectrics since semiconductive ferroelectrics can find use as photovoltaics and antiferroelectrics are proposed to find use as materials capable of energy storage. Our work explores a candidate family of materials with a general formula of A2BX3, where members have been assigned nonpolar, antipolar, and polar structure types. We use density functional theory to map out the potential energy landscape of this family by including both known and as-yet to be identified structure types. The results of our analysis show several known members to be either ferroelectric or antiferroelectric. We present a targeted set of oxide and chalcogenide semiconductors, and their compositionally tuned variants, that warrant further investigation as new functional materials.

Data-enabled discovery of new materials for energy generation and energy storage

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.