@article{9132,
  author = {Y. Wang and G. Brocks and C. Tayran and S. Er},
  title = {Two-dimensional TiNBr as photocatalyst for overall water splitting},
  abstract = {Two-dimensional (2D) Janus materials have gained increasing attention as water-splitting photocatalysts for hydrogen production. We use first-principles calculations to predict a stable 2D Janus T-TiNBr structure with strong near-ultraviolet sunlight absorption and band edges that align favorably with the water redox potentials for oxygen and hydrogen evolution. We show that the optical and electronic properties of T-TiNBr can be modulated to a certain extent by applying external uniaxial strain. Explicit calculations of the redox reactions reveal that solar-driven water splitting is viable at the N-side of T-TiNBr while the Br-side requires modifications such as vacancy creation, the application of an external potential, or adjustment of the pH conditions.},
  year = {2025},
  journal = {Physical Review Materials},
  volume = {9},
  pages = {025802},
  publisher = {American Physical Society},
  url = {https://dx.doi.org/10.26434/chemrxiv-2024-vxdq4},
  doi = {10.1103/PhysRevMaterials.9.025802},
  language = {eng},
}