Similarity of optical properties of hydrides and semiconductors for antireflection coatings

摘要

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.