标题：New polymorph of CaZnGe: Synthesis, crystal structure and thermoelectric properties
作者：Zhu, Min; Xia, Sheng-Qing
作者机构：[Zhu, Min; Xia, Sheng-Qing] Shandong Univ, Inst Crystal Mat, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China.
通讯作者：Xia, ShengQing;Xia, SQ
通讯作者地址：[Xia, SQ]Shandong Univ, Inst Crystal Mat, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China.
来源：JOURNAL OF ALLOYS AND COMPOUNDS
关键词：Polymorphism; Intermetallics; Germanium; Layered structures; Thermal; conductivity
摘要：Intermetallic compounds with layered structures can be potential candidates for thermoelectric applications owing to the excellent electrical and thermal transport properties. Here a new polymorph of CaZnGe, was synthesized and characterized on structures and thermoelectric properties. Different from previously reported isomer, this newly discovered CaZnGe crystallizes in the hexagonal space group P-6m2 (NO. 187), which can be closely related to the LiZnGe structure type. First principle theoretical calculations were incorporated to investigate the electronic band structure, and the results indicated that this material might be poor metallic, consistent with the measured resistivity behaviour. The thermal conductivity of CaZnGe is rather low at room temperature, but starts to increase dramatically at high temperature region due to the bipolar effect. (C) 2018 Elsevier B.V. All rights reserved.