Journal of the American Chemical Society
Journal of the American Chemical Society
5 years ago

Cubic Fluorite-Type CaH2 with a Small Bandgap

Cubic Fluorite-Type CaH2 with a Small Bandgap
Kazutaka Ikeda, Hiroshi Mizoguchi, Takashi Honda, SangWon Park, Toshiya Otomo, Hideo Hosono
A cubic variant of CaH2 adopting a fluorite-type crystal structure was synthesized by cationic substitution with La or Y, yielding the first alkaline earth hydride-based with fluorite-type framework. The material has a bandgap of ∼2.5 eV (greenish yellow in color), which is much smaller than that of orthorhombic PbCl2-type CaH2 (4.4 eV) and is, in fact, the smallest among alkaline or alkaline earth metal hydrides reported to date. Analysis of the density functional theory band structure of cubic-CaH2 indicates that its conduction band minimum is formed mainly by the interaction between the Ca 3d eg orbitals around the crystallographic cavity defined by cubes of H– ions. The use of such cavities in the creation of low-lying conduction band minima by semiconductors is extremely rare, and has similarities to inorganic electrides.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b05746

DOI: 10.1021/jacs.7b05746

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