The full characterization of YTaON and YTiON is performed by DFT and compared to their La-based counterparts.
Garcia-Esparza, A. T., Tymińska, N., Al Orabi, R. A. R., & Le Bahers, T. (2019). Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels. Journal of Materials Chemistry C, 7(6), 1612–1621. doi:10.1039/c8tc05749d
This work was provided by King Abdullah University of Science and Technology (KAUST, framework of the academic partnership program “Water Splitting” between ENS de Lyon and KAUST) (1974-02). The authors gratefully acknowledge the computational resources provided by IDRIS (project A0010800609) and by the PSMN. The authors thank Prof. Kazuhiro Takanabe for fruitful discussions.