Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes.

ABSTRACT: As a large family of two-dimensional materials, MXenes have attracted intensive attention in recent years. For more functional applications, it is of great significance to determine new MXene members. Here, we theoretically expand the M elements of MXenes to the lanthanide series. Based on density functional theory calculations, the bare lanthanide-based carbides M₂C (M = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb) and the corresponding fluorine- and hydroxyl-terminated configurations are investigated. Most of the fluorine- and hydroxyl-terminated MXenes investigated are half-metals. Specifically, in the half-metallic Eu₂CF₂, the spin-down states show a band gap larger than 2 eV, implying this configuration's potential applications in spin generatio

SUBMITTER: Bai X 

PROVIDER: S-EPMC9670730 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature