马卡西特类化合物的热电性质MSb2(M = Ta,Nb):一个综合实验和计算研究
Shamim Sk1, Naoki Sato1, Takao Mori1
1Research Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.
本研究探讨了马卡西特类型和抗氧化物 (TaSb2和NbSb2) 的热电特性. 研究人员发现了n型行为和中等功率因子,这表明通过载体度调整有改善的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 热电学是一种热电学.
背景情况:
- 热电材料将热转化为电,反之亦然.
- 马卡西特类型的化合物为热电应用提供了潜力.
- 了解电子结构是优化热电性能的关键.
研究的目的:
- 为了研究标记类型TaSb2和NbSb2.2的热电特性.
- 阐明电子结构和传输特性之间的关系.
- 通过载体度调来评估改善功率因子的潜力.
主要方法:
- 通过固态反应和火花等离子体烧结进行合成.
- 使用瑞特维尔德提炼的结构特征.
- 实验测量西贝克系数,电导率和热导率.
- 第一原则 DFT 和博尔兹曼运输方程的计算.
主要成果:
- 无论是TaSb2还是NbSb2,都表现出单临床结构和n型热电行为.
- 西贝克系数表现出非单调的行为,达到444K的峰值.
- 电和热导率随着温度的增加而下降.
- 靠近费米水平的伪间隙表明半金属行为,具有影响运输的多带口袋.
- 实验功率因子为TaSb2的~0.09 mW m-2K-2和300 K的NbSb2的~0.42 mW m-2K-2.
结论:
- DFT和博尔兹曼运输理论有效地解释了实验中的热电特性.
- 观察到适度的功率因子,通过优化载体度,有很大的改进空间.
- 预计高兴奋剂度将最大限度地提高功率因子.
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