The Relation between the Electronic Structure and Thermoelectric Properties for Zintl Compounds Mg3Sb2
The Relation between the Electronic Structure and Thermoelectric Properties for Zintl Compounds Mg3Sb2
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Zintl化合物Mg3Sb2电子结构与热电性能的关系
DOI：
10.7566/jpsj.86.024601
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发表时间：
2017-01
影响因子：
1.7
通讯作者：
Yi Lin
中科院分区：
文献类型：
--
作者：
徐斌;Li Rao;Yu Gongqi;Ma Shanshan;Wang Yusheng;Wang Yuanxu;Yi Lin
利用第一原理和半经典BoltzTraP理论研究了Mg3Sb2的电子结构和热电性质。 Mg3Sb2是与TB-mBJ具有间接带隙的半导体，与实验结果更接近。 n型掺杂的绝对S值高于p型掺杂的绝对S值主要是由于导带底部较大的能带简并性。由于费米能级附近导带色散较大，n型Mg3Sb2的σ大于p型Mg3Sb2。显然，n型Mg3Sb2较大的ZT主要来自于其较大的塞贝克系数和较大的σ。对于n型Mg3Sb2，沿x方向的ZT大于沿z方向的ZT。 ZT结果的各向异性表明，再次证明沿(100)和(010)表面可以获得性能优良的热电薄膜。
The electronic structure and the thermoelectric properties of Mg3Sb2 are studied by the first principles and the semi-classical BoltzTraP theory. Mg3Sb2 is semiconductor with an indirect band gap with the TB-mBJ, which is is closer to the experimental results. The higher absolute S values for n-type doping than that for p-type doping are mainly due to the larger band degeneracy at the bottom of the conduction band. The σ of n-type Mg3Sb2 are larger than that of the p-type ones, due to the large conduction band dispersion near the Fermi level. Obviously, the larger ZT of n-type Mg3Sb2 mainly comes from its larger Seebeck coefficient and its larger σ. For n-type Mg3Sb2, the ZT along the x-direction is larger than those along the z-direction. The anisotropy of ZT results show that it proved again the thermoelectric thin films with excellent performance can be obtained along the (100) and (010) surface.
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影响因子：
3.7
作者：
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通讯作者：
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影响因子：
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影响因子：
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作者：
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作者：
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