Rapid Synthesis and Electric Transport Properties of (ca1−xbax)12al14o33 Electrides

Ba-doped electrides (Ca1−xBax)12A7:e− (0 ≤ x ≤ 0.05) bulk was rapidly prepared by high-temperature solid-phase reaction combined with spark plasma sintering, and the preparation time was shortened to about 3 h. The electrical transport properties were tested at room temperature. The results show that Ba doping is beneficial to the optimization of C12A7:e− electric transport properties, where (Ca0.96Ba0.04)12A7:e− samples have the highest conductivity (1145 S/cm) and the highest carrier concentration (2.26 × 1021 cm−3). The carrier concentration increased by nearly one order of magnitude compared to the C12A7:e− sample prepared under the same conditions. The electronic structure of (Ca0.96Ba0.04)12A7:e− and C12A7:e− was calculated by first-principles. The calculation results show that (Ca0.96Ba0.04)12A7:e− is lower than the frame conduction band of C12A7:e−, and the density of states near the Fermi level increases, indicating that Ba doping is beneficial to the optimization of C12A7:e− electric transport performance. The results of first-principles calculation provide theoretical support for the experiment.