Computational Screening of Chalcogen-Terminated Inherent Multilayer MXenes and M₂AX Precursors.

ABSTRACT: Sulfur-terminated single sheet (ss-)MXene was recently achieved by delamination of multilayered van der Waals bonded (vdW)-MXenes Nb₂CS₂ and Ta₂CS₂ synthesized through solid-state synthesis, rather than via the traditional way of selectively etching A-layers from the corresponding MAX phase. Inspired by this, we perform a computational screening study of vdW-MXenes M₂CCh₂ isotypical to Nb₂CS₂ and Ta₂CS₂, with M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Mo, or W and Ch = S, Se, or Te. The thermodynamic stability of each vdW-MXene M₂CCh₂ is assessed, and the dynamical stability of both vdW- and ss-MXene is considered through phonon dispersions. We predict seven stable vdW

SUBMITTER: Helmer P 

PROVIDER: S-EPMC11388472 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature