Structural stability and electronic properties of 2D MXene Hf3C2F2 monolayer by density functional theory approach

Abstract

Abstract: The two-dimensional (2D) materials are highly demandable for the high charge rate in batteries. In Li-ion batteries, the 2D graphene materials are mostly well-studied. For metallic material, the physical/chemical properties can be tuned because the MXenes surface has a dangling bond according to their functional group, which provides MXenes are novel materials for batter electrochemical performance. The optimization and stability of the Hf3C2F2 monolayer are given abinitio molecular dynamics (AIMD) by the density functional theory approach. Here, the monolayer of Hf3C2F2 has a stable structure, metallic nature, and low diffusion energy barrier shows a metal anode material for the rechargeable storage device.