Investigation of the bipolar effect in the thermoelectric material CaMg2Bi2 using a first-principles study

被引：120
作者：
Gong, J. J. [1 ]
Hong, A. J. [1 ]
Shuai, J. [2 ,3 ]
Li, L. [1 ]
Yan, Z. B. [1 ]
Ren, Z. F. [2 ,3 ]
Liu, J. -M. [1 ]
机构：
[1] Nanjing Univ, Lab Solid State Microstruct & Innovat, Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China
[2] Univ Houston, Dept Phys, Houston, TX 77204 USA
[3] Univ Houston, TcSUH, Houston, TX 77204 USA
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 24期
关键词：
ELECTRONIC-STRUCTURE; PERFORMANCE; SCATTERING; EFFICIENCY; PROPERTY;
D O I：
10.1039/c6cp02057g
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 bipolar effect in relatively narrow band-gap thermoelectric (TE) compounds is a negative process deteriorating the TE properties particularly at higher temperatures. In this work, we investigate the TE performance of the compound CaMg2Bi2 using the first-principles calculation and semi-classical Boltzmann transport theory in combination with our experimental data. It is revealed that this compound exhibits a remarkable bipolar effect and temperature-dependent carrier concentration. The bipolar effect imposes remarkable influence on all the electron-transport related TE parameters. An effective carrier concentration n(eff) as a function of temperature is proposed to account for the bipolar effect induced carrier excitations. The as-evaluated TE parameters then show good consistency with measured results. This work may shed light on our understanding of the bipolar effect in TE compounds.
引用
收藏
页码：16566 / 16574
页数：9
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