Structural and electronic properties of MXene flakes: from edge effects to bandgap evolution
Abstract
counterparts present bandgaps exceeding 1 eV for metals of Groups III and IV when neglecting low-populated gap states near the Fermi level. The alignment of the valence and conduction bands for these systems evolves favourably to nearly include the water splitting half-reactions within the bandgap for the largest flakes. Overall, our results show that Sc, Y, Zr, and Hf O-functionalised MXenes are the best suited for photocatalytic water splitting, obtaining energy gaps within the visible spectrum for several flake sizes, and band alignments closer to water oxidation and hydrogen reduction reactions.
Fields of Study & Subjects
MXene and MAX Phase Materials
2D Materials and Applications
Graphene research and applications
Publication details
- Journal / source
- Nanoscale
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 18
- Issue
- 14
- Pages
- 7749–7758
- Publication date
- 1 January 2026
- Language
- EN