Abstract
The electronic structure and optical properties of the complex hydrides Ca2FeH6, Ca2RuH6, Mg2FeH6, Mg2RuH6, Sr2FeH6, Sr2RuH6 and Sr2OsH6 were studied using first-principles calculations. Optical spectra of the hydrides were compared with those of SiN x , In2O3 and ZnO determined from theoretical calculations and measured experimentally. Based on an analysis of band structure, it is found that the electrical conductivity of the hydrides is expected to be poor. However, optical properties of the hydrides in the energy range 0–3 eV are found to be almost the same as those of SiN x , In2O3, ZnO and TiO2. Hydrides are suggested to be used as antireflection layers and for passivation of surface and bulk defects. This finding could be useful for electronic device technology including solar cells.
Acknowledgements
This work has received financial and supercomputing support from the Research Council of Norway within NANOMAT projects. The authors are thankful to M. Rein and M. Syre for assistance in revision of the paper.