First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba₃N]³⁺ Chains.

ABSTRACT: Electrides, a unique type of compound where electrons act as anions, have a high electron mobility and a low work function, which makes them promising for applications in electronic devices and high-performance catalysts. The discovery of novel electrides and the expansion of the electride family have great significance for their promising applications. Herein, we reported four three-dimensional (3D) electrides by coupling crystal structure database searches and first-principles electronic structure analysis. Subnitrides (Ba₃N, LiBa₃N, NaBa₃N, and Na₅Ba₃N) containing one-dimensional (1D) [Ba₃N]³⁺ chains are identified as 3D electrides for the first time. The anionic electrons are confined in the 3D interstitial sp

SUBMITTER: Zhang X 

PROVIDER: S-EPMC9026116 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature