Electron Confinement in Channel Spaces for One-Dimensional Electride

Abstract

Electrides are characteristic of anionic electrons trapped at the structural voids in the host lattice. Electrides are potentially useful in various technological applications; however, electrides, particularly their inorganic subgroup, have been discovered only in limited material systems, notably zero-dimensional [Ca24Al28O64](4+):4e(-) and two-dimensional [Ca2N](+):e(-) and [Y2C](1.8+):1.8e(-). Here, on the basis of density functional theory calculations, we report the first one-dimensional (1D) electride with a [La8Sr2(SiO4)6](4+):4e(-) configuration, in which the four anionic electrons are confined in the channel spaces of the host material. According to this theoretical prediction, an insulator-semiconductor transition originating from electron confinement in the crystallographic channel sites was demonstrated experimentally, where 10.5% of the channel oxygen was removed by reacting an oxygen stoichiometric La8Sr2(SiO4)6O2 precursor with Ti metal at a high temperature. This study not only adds an unprecedented role to silicate apatite as a parent phase to a new 1D electride, but also, and more importantly, demonstrates an effective approach for developing new electrides with the assistance of computational design.