Structural and electronic properties of Janus Sc2CBT (T= H, F) MXenes

Year 2024, Volume: 9 Issue: 3, 129 - 134, 30.09.2024

Emre Bölen

https://doi.org/10.30728/boron.1503148

Abstract

In this study, Sc₂CBT (T=H, F) Janus MXene monolayers have been investigated for the first time using density functional theory calculations. The lattice constants, bond lengths, cohesive energies, magnetic properties, and electronic properties have been examined in detail. The obtained findings have shown that Sc₂CBH Janus MXene monolayer is energetically stable. The calculations showed that none of the monolayers exhibits magnetic ordering. The electronic band structure calculations have demonstrated that both monolayers exhibit metallic character. Additionally, it was understood that the boron element significantly affects the electronic properties of both monolayers. This study is the first to investigate Sc₂CBH and Sc₂CBF Janus monolayers, and the findings are discussed in detail.

Keywords

2D materials, MXene, Electronic properties, Density functional theory

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