Effects of surface functionalization on the electronic properties of Hf₃N₂T₂ (T = O, F, OH) MXenes

A family of two-dimensional transition metal carbides and nitrides, collectively known as MXenes, has garnered significant interest since their discovery in 2011 due to their unique properties and versatile applications. Here, we conduct a theoretical study on Hf₃N₂T₂ with various surface terminations, T₂, T = O, F, and OH. Band structures, density of states, and projected density of states for the various surface terminations were calculated. In all cases, the MXene monolayers exhibited metallic characteristics.