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

Authors

  • Celine Sage C. Peridas ⋅ PH National Institute of Physics, University of the Philippines Diliman
  • Gennevieve M. Macam ⋅ PH National Institute of Physics, University of the Philippines Diliman

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.

Downloads

Issue

Article ID

SPP-2024-PA-14

Section

Poster Session A (Condensed Matter Physics and Materials Science)

Published

2024-06-27

How to Cite

[1]
CSC Peridas and GM Macam, Effects of surface functionalization on the electronic properties of Hf3N2T2 (T = O, F, OH) MXenes, Proceedings of the Samahang Pisika ng Pilipinas 42, SPP-2024-PA-14 (2024). URL: https://proceedings.spp-online.org/article/view/SPP-2024-PA-14.