Elastic Anisotropy and Anisotropic Transport Properties of Cu3SbSe4 and Cu3SbS4
Elastic Anisotropy and Anisotropic Transport Properties of Cu3SbSe4 and Cu3SbS4
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DOI：
10.7566/jpsj.83.094606
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发表时间：
2014-09
影响因子：
1.7
通讯作者：
Bin Xu;Xiangdan Zhang;Yun-juan Sun;Jing Zhang;Yusheng Wang;L. Yi
中科院分区：
文献类型：
--
作者：
Bin Xu;Xiangdan Zhang;Yun-juan Sun;Jing Zhang;Yusheng Wang;L. Yi
具有闪锌矿相关晶体结构的铜基三元硫族化物半导体最近已成为性能最佳的 p 型热电材料。在这里，第一性原理计算用于研究 Cu3SbSe4 和 Cu3SbS4 的结构、弹性和热电性质。计算的晶格常数和原子坐标与之前的实验得到的结果非常吻合，这表明我们的方法是可靠的。我们发现原子之间的杂化形成[SbSe4]和[CuSe4]四面体结构。自旋轨道（SO）相互作用包含在电子结构和热电性质的计算中。据预测，Cu3SbSe4 和 Cu3SbS4 是机械稳定、相对较软、具有高压缩率的材料，并且是低硬度的小离子材料，并且剪切各向异性大于压缩各向异性。结果还表明，这些材料的机械稳定性受到剪切力的限制...
Copper-based ternary chalcogenide semiconductors with zincblende-related crystal structures have recently emerged as some of the best performing p-type thermoelectric materials. Here, first-principles calculations are used to investigate the structural, elastic, and thermoelectric properties of Cu3SbSe4 and Cu3SbS4. The calculated lattice constants and atomic coordinates are in good agreement with those obtained in the previous experiments, which shows that our method is reliable. We found that the hybridization among atoms forms [SbSe4] and [CuSe4] tetrahedral structures. The spin–orbit (SO) interaction is included in the calculations for electronic structures and thermoelectric properties. It is predicted that Cu3SbSe4 and Cu3SbS4 are mechanically stable, relatively soft materials with high compressibility, and are low small-hardness ionic materials, and with more anisotropy in shear than in compressibility. The results also show that the mechanical stability of these materials is limited by the shear m...