FeSb2中巨大温差能的空位缺陷控制
Vacancy defect control of colossal thermopower in FeSb2
摘要：
二锑化铁是一种已知热电功率最高的材料。通过结合扫描透射电子显微镜的研究与电子输运中子，X射线散射和第一性原理计算，我们确定控制巨大的热功率大小和纳米沉淀物与Sb空位有序，诱导额外的声子散射，并大大降低热导率的原子缺陷。发现缺陷引起相当弱但重要的单斜畸变的单位晶胞Pnnm到Pm。由于Fe d轨道重叠，高缺陷浓度下沿[010]不存在Sb形成导电路径。原子缺陷各向异性与FeSb 2中的巨热电势之间的联系为理解和剪裁相关材料中的巨热电势铺平了道路。
英文摘要：
Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscope 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 to 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.
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