Theoretical investigation of the thermoelectric transport properties of BaSi2

The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated b...

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Bibliographic Details
Published in:Chinese physics B 2011-04, Vol.20 (4), p.379-383
Main Author: 彭华 王春雷 李吉超 张睿智 王洪超 孙毅
Format: Article
Language:English
Subjects:
Boltzmann
塞贝克系数
密度泛函理论
平面波方法
热电传输特性
电子结构
载流子浓度
输运理论
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Summary:The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory, further eval- uated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi2 is predicted to be quite high at room temperature, implying that optimal doping may be an effective way to improve thermoelectric properties.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/4/046103