Structural and Electronic Properties of Janus Sc2CBT (T= H, F) MXenes

İngilizce (OpenAlex)

In this study, Sc₂CBT (T=H, F) MXene monolayers have been investigated using density functional theory calculations. The lattice constants, bond lengths, cohesive energies, and electronic properties have been examined in detail. The obtained findings have shown that Sc₂CBH and Sc₂CBF Janus MXene monolayers are structurally stable. Additionally, electronic band structure calculations have demonstrated that both monolayers exhibit metallic character. This study is the first to investigate Sc₂CBH and Sc₂CBF Janus monolayers, and the findings are discussed in detail.