Theoretical investigation of the thermoelectric transport properties of BaSi2

• Published in: Chinese physics B Vol. 20; no. 4; pp. 379 - 383
• Main Author: 彭华 王春雷 李吉超 张睿智 王洪超 孙毅
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.04.2011
• 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
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/20/4/046103

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.