High-Throughput Search and Prediction of Layered 4f-Materials

TL;DR

This study systematically identifies and predicts layered 4f-electron materials, revealing diverse electronic properties and potential applications in quantum sensing, photocatalysis, and superconductivity, thus opening new avenues for 2D material research.

Contribution

It introduces a high-throughput approach to discover and analyze layered 4f-electron compounds with diverse electronic phases and potential functionalities.

Findings

295 rare earth compounds identified with varied symmetries and properties

Discovery of materials with band gaps from 0.1 eV to 5.3 eV

Potential for 2D heavy-fermion superconductivity and topological phases

Abstract

The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong spin-orbit coupling, electron-electron interactions, and hybridization between itinerant and local electrons. However, very little attention has been devoted to exploring the f-electron family of compounds for new promising layered material candidates. Here, we identify 295 rare earth compounds from across the lanthanide series of elements that exhibit a spectrum of lattice symmetries and electronic properties. In particular, we find metallic compounds and insulating systems with band gaps covering a 0.1 eV to 5.3 eV range which opens new possibilities in infrared quantum sensors, designer photocatalysts, and tunable transistors. The inclusion of 4f-states in a layered system also suggests the possibility of 2D confined heavy-fermion superconductivity and topological semimetals. Our study serves as a springboard to further systematic theoretical investigation of correlation-driven properties of the 4f and other 2D materials composed of heavy elements.