Electronic structures and thermoelectric properties of La or Ce-doped Bi2Te3 alloys from first principles calculations. (October 2015)

• Record Type: Journal Article
• Authors: Zhou, Chenyi; Li, Liangliang
• Is Part Of: Journal of physics and chemistry of solids. Volume 85(2015:Oct.)
• Page Start: 239
• Page End: 244
• Publication Date: 2015-10
• Subjects: Alloys -- Ab initio calculations -- Transport equation -- Electronic structure; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2015.05.021
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: Thermoelectric properties of La or Ce-doped Bi2 Te3 alloys were systematically investigated by ab initio calculations of electronic structures and Boltzmann transport equations. The Seebeck coefficient of p-type LaBi7 Te12 and La2 Bi6 Te12 was larger than that of Bi2 Te3, because La doping increased the effective mass of carriers. On the other hand, the electrical conductivity of LaBi7 Te12 and La2 Bi6 Te12 decreased, which caused a reduction of power factor of these La-doped Bi2 Te3 alloys in comparison with Bi2 Te3 . The influence of Ce doping on the band structure and thermoelectric properties of Bi2 Te3 was similar to that of La doping. The theoretical calculation provided an insight into the transport properties of La or Ce-doped Bi2 Te3 -based thermoelectric materials. Highlights: Ab initio electronic structures of La or Ce-doped Bi2 Te3 were calculated. Thermoelectric Transport properties of La or Ce-doped Bi2 Te3 were obtained. La or Ce doping increased the Seebeck coefficient of p-type Bi2 Te3 . La or Ce doping decreased the electrical conductivity of Bi2 Te3 .