Synergistic DFT and machine learning screening of Z-scheme g-SiC/TMD heterostructures for efficient overall water splitting
Abstract
A DFT-ML strategy screens 1T TMDs/g-SiC to build Z-schemes. g-SiC/SZrSe and g-SiC/SeZrS enable spontaneous HER/OER with ultrafast recombination. The system achieves >10 5 cm −1 absorption and >33% STH efficiency, exceeding water splitting limits.
Fields of Study & Subjects
MXene and MAX Phase Materials
Silicon Carbide Semiconductor Technologies
Ga2O3 and related materials
Publication details
- Journal / source
- Journal of Materials Chemistry A
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 14
- Issue
- 45
- Pages
- 30769–30780
- Publication date
- 1 January 2026
- Language
- EN