Thermoelectric properties of quaternary (Bi,Sb)2(Te,Se)3 compound

• Published in: Journal of alloys and compounds Vol. 584; pp. 13 - 18
• Main Authors: Lu, Pengfei, Li, Yiluan, Wu, Chengjie, Yu, Zhongyuan, Cao, Huawei, Zhang, Xianlong, Cai, Ningning, Zhong, Xuxia, Wang, Shumin
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 2014; Elsevier
• Subjects: Alloys; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Conductivity phenomena in semiconductors and insulators; Electronic structure; Electronic transport in condensed matter; Electronics; Energy bands; Exact sciences and technology; Figure of merit; Mathematical analysis; Physics; Thermal conductivity; Thermoelectric and thermomagnetic effects; Thermoelectric properties; Thermoelectricity; Transport; Transport theory; Electronic structure; Figure of merit; Thermoelectric properties; Transport equation; Band structure; Selenides tellurides; Boltzmann equation; Thermoelectric power; Density functional method; Thermal conductivity; Chemical potential; Relaxation time
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2013.08.141

•Sb and Se spin–orbit coupling play a key role in the band structure.•Substituted Bi/Sb and Te/Se have a limited impact on the transport coefficients.•n-Type doping will be preferred for quaternary (Bi,Sb)2(Te,Se)3 compound. The quaternary (Bi,Sb)2(Te,Se)3 compounds are investigated using first-principles study and Boltzmann transport theory. The energy band structure and density of states are studied in detail. The electronic transport coefficients are then calculated as a function of chemical potential. The figure of merit ZT is obtained assuming a constant relaxation time and an averaged thermal conductivity. Our theoretical result agrees well with previous experimental data.