Electronic and vibrational properties of V${}_2$C-based MXenes: from experiments to first-principles modeling

Abstract

In the present work, the electronic and vibrational properties of both pristine V${}_2$C and fully-terminated V${}_2$CT${}_2$ (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of V${}_2$C-based MXene phases are optimized and their respective dynamical stabilities are discussed. Secondly, electronic band structures are computed indicating that V${}_2$C is metallic as well as all the corresponding functionalized systems. Thirdly, the vibrational properties (phonon frequencies and spectra) of V${}_2$C-based MXenes are computed thanks to density functional perturbation theory and reported for the first time. Both Raman (E${}_g$, A${}_{1g}$) and infrared active (E${}_u$, A${}_{2u}$) vibrational modes are predicted \textit{ab initio} with the aim to correlate the experimental Raman peaks with the calculated vibrational modes and to assign them with specific atomic motions. The effect of the terminal groups on the vibrational properties is emphasized as well as on the presence and position of the corresponding Raman peaks. Our results provide new insights for the identification and characterization of V${}_2$C-based samples using Raman spectroscopy.

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Cited by in corpus (4)

• Effect of mixed surface terminations on the structural and electrochemical properties of two-dimensional Ti3C2T2 and V2CT2 MXenes multilayers
• Antiferromagnetic ordering in van der Waals two-dimensional magnetic material MnPS3 probed by Raman spectroscopy
• MXene's Surface Functionalization Patterns and Their Impacts on Magnetism
• V${}_2$C-based lithium batteries: The influence of magnetic phase and Hubbard interaction