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Vacancy defect control of colossal thermopower in FeSb 2
npj Quantum Materials ( IF 5.7 ) Pub Date : 2021-02-12 , DOI: 10.1038/s41535-020-00308-z
Qianheng Du , Lijun Wu , Huibo Cao , Chang-Jong Kang , Christie Nelson , Gheorghe Lucian Pascut , Tiglet Besara , Theo Siegrist , Kristjan Haule , Gabriel Kotliar , Igor Zaliznyak , Yimei Zhu , Cedomir Petrovic

Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscopic study with electronic transport neutron, X-ray scattering, and first principle calculation, we identify atomic defects that control colossal thermopower magnitude and nanoprecipitate clusters with Sb vacancy ordering, which induce additional phonon scattering and substantially reduce thermal conductivity. Defects are found to cause rather weak but important monoclinic distortion of the unit cell Pnnm → Pm. The absence of Sb along [010] for high defect concentration forms conducting path due to Fe d orbital overlap. The connection between atomic defect anisotropy and colossal thermopower in FeSb2 paves the way for the understanding and tailoring of giant thermopower in related materials.



中文翻译:

FeSb 2中巨大火电的空缺缺陷控制

二锑化铁是具有最高已知热电功率的材料。通过将扫描透射电子显微镜研究与电子传输中子,X射线散射和第一性原理计算相结合,我们确定了控制巨大热电强度的原子缺陷和具有Sb空位排序的纳米沉淀团簇,从而引起了额外的声子散射并大大降低了热导率。发现缺陷会导致单位晶胞P n n m  →  P m的相当微弱但重要的单斜畸变。对于高缺陷浓度,沿[010]的Sb的缺失形成了Fe d形成的导电路径轨道重叠。FeSb 2中原子缺陷各向异性与巨大热电之间的联系为理解和定制相关材料中的巨大热电铺平了道路。

更新日期:2021-02-12
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