First-principles study of MXene properties with varying hydrofluoric acid concentration
Document Type
Article
Publication Date
2-16-2024
Abstract
With varying hydrofluoric acid (HF) concentrations under three etching conditions, we presented a comparative study of the effects of both the ordered and randomly ternary mixed terminated TiCT surfaces with a wide variation of O/OH/F stoichiometry on the thermodynamic stability and electronic properties. Regardless of the HF concentration, an OH-rich surface is found to be thermodynamically stable and the electrical conductivity of TiCT is substantially affected by the OH concentration. The charge density difference and electron localization function demonstrated a significant electron localization at the hydroxyl group on the O/OH/F mixed terminated surface, which could yield a locally induced dipole on the surface that renders favorable reaction sites on the functionalized surface. In addition, a large tunability in the work function (ΔΦ ∼ 3.5 eV) is predicted for TiCT. These findings provide a pathway for strategically tuning the electronic and structural properties of TiC MXenes etched with HF.
Publication Title
iScience
Recommended Citation
Chu, Y. Z.,
Hoover, M.,
Ward, P.,
&
Lau, K. C.
(2024).
First-principles study of MXene properties with varying hydrofluoric acid concentration.
iScience,
27(2), 108784.
http://doi.org/10.1016/j.isci.2024.108784
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p2/501
