Structural Stability and Electronic Properties of 2D MXene Hf3C2F2 Monolayer by Density Functional Theory Approach

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 ab-initio molecular dynamics (AIMD) by the density functional theory approach. Here, the monolayer of Hf¬3C2F2 has a stable structure, metallic nature, and low diffusion energy barrier shows a metal anode material for the rechargeable storage device.