The anisotropic thermoelectricity property of AgBi3S5 by first-principles study

被引:10
作者
Guo, Donglin [1 ,2 ]
Li, Chunhong [1 ,2 ]
Li, Kejian [1 ,2 ]
Shao, Bin [1 ,2 ]
Chen, Dengming [1 ,2 ]
Ma, Yilong [1 ]
Sun, Jianchun [1 ]
Zeng, Wen [1 ]
机构
[1] Chongqing Univ Sci & Technol, Coll Met & Mat Engn, Chongqing 401331, Peoples R China
[2] Chongqing Univ Sci & Technol, Ctr Mat Anal & Testing, Chongqing 401331, Peoples R China
关键词
AgBi3S5; Electronic structure; Thermoelectric property; Boltzmann transport theory; TRIBOELECTRIC NANOGENERATOR; TRANSPORT-PROPERTIES; PERFORMANCE; ENERGY;
D O I
10.1016/j.jallcom.2018.09.336
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The electronic and thermoelectric properties of AgBi3S5 are calculated using the first-principles calculations with Boltzmann transport theory. Because of accurate electronic structure calculated by Tran-Blaha modified Becke-Johnson (TB-mBJ) potential, the theoretical data (Seebeck coefficient, electrical conductivity, power factor and zT) are in good agreement with experimental data. When the temperature increases from 300 K to 800 K, the optimal peak value of zT along x axis, y axis and z axis changes from 0.17 to 1.22, from 0.42 to 2.24 and from 0.18 to 1.05, respectively. Our calculations suggest that the largest zT value obtained along y axis is 2.24 at T = 800 K and n = 5.73 x 10(19)cm(-3). These results give a valuable theoretical guidance for the high-performance thermoelectric materials through anisotropic performance. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码:812 / 818
页数:7
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