In the present work, the electronic and vibrational properties of both pristine V2C and fully-terminated V2CT2 (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of V2C-based MXene phases are optimized and their respective dynamical stabilities are discussed. Secondly, electronic band structures are computed indicating that V2C is metallic as well as all the corresponding functionalized systems. Thirdly, the vibrational properties (phonon frequencies and spectra) of V2C-based MXenes are computed thanks to density functional perturbation theory and reported for the first time. Both Raman (Eg, A1g) and infrared active (Eu, A2u) 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 V2C-based samples using Raman spectroscopy.
@article{arxiv.1710.07062,
title = {Electronic and vibrational properties of V$_2$C-based MXenes: from experiments to first-principles modeling},
author = {Aurélie Champagne and Lu Shi and Thierry Ouisse and Benoît Hackens and Jean-Christophe Charlier},
journal= {arXiv preprint arXiv:1710.07062},
year = {2018}
}