Theoretical investigation of the thermoelectric transport properties of BaSi_2  

作　　者：彭华 王春雷 李吉超 张睿智 王洪超 孙毅 

机构地区：[1]School of Physics,State Key Laboratory of Crystal Materials,Shandong University [2]Physics Department,Changji University

出　　处：《Chinese Physics B》2011年第4期379-383,共5页中国物理B（英文版）

基　　金：supported by the National Basic Research Program of China (Grant No.2007CB607504);Graduate Independent Innovation Foundation of Shandong University (Grant No.yzc09076)

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 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.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.

关 键 词：thermoelectric transport property density functional theory Boltzmann transport theory 

分 类 号：O469[理学—凝聚态物理]