Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

Garcia Esparza, Angel T.; Tymińska, Nina; Al Orabi, Rabih Al Rahal; Le Bahers, Tangui

Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

Embargo End Date

2022-03-10

Type

Article

Authors

Garcia Esparza, Angel T.

Tymińska, Nina

Al Orabi, Rabih Al Rahal
Le Bahers, Tangui

KAUST Grant Number

1974-02

Date

2019

Abstract

The full characterization of YTaON

and YTiO

N is performed by DFT and compared to their La-based counterparts.

Citation

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

Acknowledgements

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.