Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

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 research studies 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; and a coexistence of magnetic and nonmagnetic anionic electrons is found in ZrCl-like structures and a new ternary Ba2LiN with both 0D ...