2D materials represent a broad platform for a wide variety of applications. Most of the well-studied 2D materials are of hexagonal and trigonal symmetries can be grown on substrates like Si and sapphire. The ability to grow 2D materials on additional substrates, such as metals, glass, and complex metal oxides would be advantageous in creating new functional materials, but there is a dearth of knowledge on the epitaxy of 2D materials beyond hexagonal and trigonal symmetries. Here we propose the aqueous exfoliation of 3D materials as a route to create tetragonal 2D materials with tunable lattice parameters and electronic structure. We use first-principles density functional theory to investigate how a class of ABC-type materials respond to exfoliation via changes in the electronic band structure and bulk crystal structure. We examine two classes of ABC compounds, with and without a redox active transition metal at the B-site, using a projected density of states analysis to determine how exfoliation changes the oxidation states of A, B, and C, and comment on their reactivity. The presentation focuses on initial attempts to validate our hypothesis that the interplay of exfoliation and magnetization can be manipulated to selectively tune the oxidation states of both cations and anions.

First-principles insights into the exfoliation of 3D materials to create new 2D materials

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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