A First-principles investigation of the structural and electronic properties of Two-dimensional Hf2CSe2

Abstract

In this work, we reported a 2D transition metal–carbon chalcogenide Hf2CSe2 monolayer. It consists of two popular families, transition metal chalcogenide (TMDCs) and transition metal carbide (MXenes). We have performed the first-principles calculations to investigate the structural or geometrical properties, phonon dispersion relation, electronic properties, and mechanical characteristics of the Hf2CSe2 nanosheet. The dynamical stability of Hf2CSe2 of the monolayer is demonstrated by obtained phonon dispersion relations. To examine thermodynamic stability, Ab-initio Molecular Dynamics (AIMD) calculation was also done, which confirms its thermodynamical stability. We determined that the Hf2CSe2monolayer are relatively robust nanosheet. The findings provide a valuable perspective on the fundamental physical properties of novel 2D Hf2CSe2monolayers.