中国物理B ›› 2011, Vol. 20 ›› Issue (4): 46103-046103.doi: 10.1088/1674-1056/20/4/046103

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Theoretical investigation of the thermoelectric transport properties of BaSi2

孙毅1, 彭华2, 王春雷2, 李吉超2, 张睿智2, 王洪超2   

  1. (1)Physics Department, Changji University, Changji 831100, Xinjiang Uygur Autonomous Region, China; (2)School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China
  • 收稿日期:2010-08-15 修回日期:2010-11-16 出版日期:2011-04-15 发布日期:2011-04-15
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2007CB607504) and Graduate Independent Innovation Foundation of Shandong University (Grant No. yzc09076).

Theoretical investigation of the thermoelectric transport properties of BaSi2

Peng Hua(彭华)a)† , Wang Chun-Lei(王春雷) a), Li Ji-Chao(李吉超)a), Zhang Rui-Zhi(张睿智)a), Wang Hong-Chao(王洪超) a), and Sun Yi(孙毅)b)   

  1. a School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China; b Physics Department, Changji University, Changji 831100, Xinjiang Uygur Autonomous Region, China
  • Received:2010-08-15 Revised:2010-11-16 Online:2011-04-15 Published:2011-04-15
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2007CB607504) and Graduate Independent Innovation Foundation of Shandong University (Grant No. yzc09076).

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摘要： 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 evaluated 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.

关键词: thermoelectric transport property, density functional theory, Boltzmann transport theory

Abstract: 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 evaluated 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.

Key words: thermoelectric transport property, density functional theory, Boltzmann transport theory

中图分类号:  (Alloys )

  • 61.66.Dk
71.20.-b (Electron density of states and band structure of crystalline solids) 71.15.-m (Methods of electronic structure calculations)