Thermoelectric Properties of CoAsSb: An Experimental and Theoretical Study
Thermoelectric Properties of CoAsSb: An Experimental and Theoretical Study
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CoAsSb 的热电性能：实验和理论研究
DOI：
10.1021/acs.chemmater.7b05170
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发表时间：
2018
影响因子：
8.6
通讯作者：
Taufour, Valentin
中科院分区：
文献类型：
--
作者：
Tan, Xiaoyan;Devlin, Kasey P.;Deng, Xiaoyu;Kang, Chang-Jong;Croft, Mark;Frank, Corey E.;Pak, Chongin;Lapidus, Saul;Kauzlarich, Susan M.;Taufour, Valentin
将这些元素的化学计量混合物在1073 K下退火2周，制备了CoAsSb的多晶样品。同步加速器粉末x射线衍射细化表明，CoAsSb为毒砂型结构，空间群pp21 /c。元素分析和结构分析均发现Sb空位，表明其成分为coassb0.883。CoAsSb在1073 K时热稳定，无结构变化，但在1168 K时分解。在300 ~ 1000 K范围内测量了致密颗粒的热电性能。电阻率测量表明，CoAsSb是一种窄带隙半导体。负Seebeck系数表明CoAsSb是一种n型半导体，在450k时最大值为- 132 μV/K。在300-1000 K的温度范围内，总导热系数在2.9 ~ 6.0 W/(m K)之间，在750 K时，优异值zT达到最大值0.13。电阻率和塞贝克系数的第一性原理计算证实了n型半导体性，在900 ~ 1000 K范围内，塞贝克系数最大为- 87 μV/K。Seebeck系数与实验值的差异是由于结构中存在Sb空位。计算得到的电子导热系数与实验总导热系数接近，仅根据电子导热系数估算的理论zT在800k以上的高温范围内与实验值吻合。讨论了Sb空位对电子和输运性质的影响。
Polycrystalline samples of CoAsSb were prepared by annealing a stoichiometric mixture of the elements at 1073 K for 2 weeks. Synchrotron powder X-ray diffraction refinement indicated that CoAsSb adopts arsenopyrite-type structure with space groupP21/c. Sb vacancies were observed by both elemental and structural analysis, which indicate CoAsSb0.883composition. CoAsSb was thermally stable up to 1073 K without structure change but decomposed at 1168 K. Thermoelectric properties were measured from 300 to 1000 K on a dense pellet. Electrical resistivity measurements revealed that CoAsSb is a narrow-band-gap semiconductor. The negative Seebeck coefficient indicated that CoAsSb is an n-type semiconductor, with the maximum value of −132 μV/K at 450 K. The overall thermal conductivity is between 2.9 and 6.0 W/(m K) in the temperature range 300–1000 K, and the maximum value of figure of merit, zT, reaches 0.13 at 750 K. First-principles calculations of the electrical resistivity and Seebeck coefficient confirmed n-type semiconductivity, with a calculated maximum Seebeck coefficient of −87 μV/K between 900 and 1000 K. The difference between experimental and calculated Seebeck coefficient was attributed to the Sb vacancies in the structure. The calculated electronic thermal conductivity is close to the experimental total thermal conductivity, and the estimated theoretical zT based solely on electronic thermal conductivity agrees with experimental values in the high temperature range, above 800 K. The effects of Sb vacancies on the electronic and transport properties are discussed.
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