13864-01-2Relevant articles and documents
Cubic Fluorite-Type CaH2 with a Small Bandgap
Mizoguchi, Hiroshi,Park, Sangwon,Honda, Takashi,Ikeda, Kazutaka,Otomo, Toshiya,Hosono, Hideo
supporting information, p. 11317 - 11320 (2017/08/30)
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.