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

Abstract

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. Among all the tested surface functionalizations, Hf₃N₂O₂ showed the highest electronic density of states close to the Fermi energy level, suggesting that -O terminated Hf₃N₂ is the most promising candidate for electronic applications requiring high electrical conductivity.