Tan Wenjie, Wu Zhen, Zhu Min, Shen Jiajun, Zhu Tiejun, Zhao Xinbing, Huang Baibiao, Tao Xu-Tang, Xia Sheng-Qing
State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University , Jinan, ShanDong 250100, People's Republic of China.
State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University , Hangzhou 310027, People's Republic of China.
Inorg Chem. 2017 Sep 5;56(17):10576-10583. doi: 10.1021/acs.inorgchem.7b01548. Epub 2017 Aug 22.
A series of new magnesium bismuth Zintl phases, AMgBi (A = Ca, Sr, Eu), have been synthesized, and their thermoelectric properties were systematically evaluated. These novel phases belong to the well-known YbMnSb family, whose structure adopts the tetragonal space group I4/acd (No. 142) with cell parameters of a = 17.0470(17)/17.854(2)/17.6660(7) Å and c = 22.665(5)/23.580(6)/23.2446(18) Å for CaMgBi, SrMgBi, and EuMgBi, respectively. Without intentional optimization, these materials exhibit high potential as new thermoelectric candidates. Especially for SrMgBi, a high zT value of 0.72 has been approached at 1073 K. The discovery of these new Zintl series is very interesting, which implies the high possibility of extending the 14-1-11 thermoelectric system to the bismuth analogues in the development of highly efficient thermoelectric materials. Density functional theory (DFT) calculations were incorporated as well to help better understand the properties of these important compounds.
一系列新型镁铋锌特相AMgBi（A = Ca、Sr、Eu）已被合成，并对其热电性能进行了系统评估。这些新型相属于著名的YbMnSb族，其结构采用四方空间群I4/acd（编号142），CaMgBi、SrMgBi和EuMgBi的晶胞参数分别为a = 17.0470(17)/17.854(2)/17.6660(7) Å和c = 22.665(5)/23.580(6)/23.2446(18) Å。无需刻意优化，这些材料作为新型热电候选材料展现出了巨大潜力。特别是对于SrMgBi，在1073 K时已接近0.72的高zT值。这些新的锌特系列的发现非常有趣，这意味着在高效热电材料的开发中，将14-1-11热电体系扩展到铋类似物具有很高的可能性。同时还进行了密度泛函理论（DFT）计算，以帮助更好地理解这些重要化合物的性质。
