Theory and Discovery of Electrides

TL;DR

This paper introduces a theoretical framework explaining the origin of interstitial electrons in electrides, enabling high-throughput discovery of new candidates and broadening understanding of related phenomena.

Contribution

It develops a new theory for interstitial electrons in electrides and provides descriptors for discovering new inorganic electride materials from first principles.

Findings

Theory explains electride-like behavior in various materials.

Descriptors enable high-throughput electride discovery.

Broad applicability to high-pressure and organic electrides.

Abstract

Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity. We present a theoretical framework for the origin of interstitial electrons in electrides. We demonstrate that this theory can explain electride-like behavior in prototypical electrides, and we use it to develop descriptors for the high-throughput discovery of new inorganic electride candidates from first principles. We also show that the same concepts can explain electride-like behavior in other classes of material, including high-pressure electrides and organic electrides and, more broadly, provide an alternative understanding of F-center defects and solvated electrons.