Discovery of Hidden Classes of Layered Electrides by Extensive High-throughput Materials Screening

TL;DR

This study uses high-throughput screening to discover 12 new layered electrides with diverse properties, expanding the known materials and opening avenues for advanced 2D applications.

Contribution

It identifies previously unknown layered electrides with unique electronic structures through extensive computational screening.

Findings

12 new layered electrides discovered

Diverse anionic electron configurations identified

Potential for exfoliation into 2D materials

Abstract

Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several isostructures of Ca2N with similar interlayer two-dimensional (2D) anionic electrons. An extensive screening for different layered electrides is still missing. Here, by screening materials with anionic electrons for the structures in Materials Project, we uncover 12 existing materials as new layered electrides. Remarkably, these layered electrides demonstrate completely different properties from Ca2N. For example, unusual fully spin-polarized zero-dimensional (0D) anionic electrons are shown in metal halides with MoS2-like structures; unique one-dimensional (1D) anionic electrons are confined within the tubes of the quasi-1D structures; a coexistence of magnetic and non-magnetic anionic electrons is found in ZrCl-like structures and a new ternary Ba2LiN with both 0D and 1D anionic electrons. These materials not only significantly increase the pool of experimentally synthesizable layered electrides but also are promising to be exfoliated into advanced 2D materials.