Role of Surface Termination in the Structural and Electronic Properties of Sc2CTx MXene
Document Type
Article
Publication Date
2026
Abstract
Graphene-like layered transition metal carbides, nitrides, or carbonitrides, called MXenes, obey the stoichiometric formula of Mn+1XnTx, where M is an early transition metal such as scandium (Sc), n is a natural number, X is C, N, or CN, and Tx is a functional group such as –O, –F, or –OH that passivates the surface of the MXene. The electronic structure of bare Sc2C and functionalized Sc2CTx MXenes are explored by performing first-principles density functional theory (DFT) calculations. The bare Sc2C is metallic, but less stable than its passivated structure. The Sc2C MXene has an interlayer 2D electron gas not bound to Sc or C atoms but free to move, making it an electride. DFT calculations show that functionalization can open an energy gap in Sc2CTx MXenes. The size and type (direct versus indirect) of the bandgap vary with the functional groups, which provides a means for opening and tuning of the band gap. © The Author(s) 2026.
Recommended Citation
Morris, Da’Shawn M.; Upreti, Ashna; Sacquety, Emily W.; Gorintala, Jiya; Dhakal, Sauryavi; and Adhikari, Chandra M., "Role of Surface Termination in the Structural and Electronic Properties of Sc2CTx MXene" (2026). College of Health, Science, and Technology. 1207.
https://digitalcommons.uncfsu.edu/college_health_science_technology/1207