Electronic structures and thermoelectric properties of La or Ce-doped Bi2Te3 alloys from first principles calculations

Chenyi ZHOU; Liangliang LI

doi:10.1016/j.jpcs.2015.05.021

Electronic structures and thermoelectric properties of La or Ce-doped Bi₂Te₃ alloys from first principles calculations

Chenyi ZHOU, Liangliang LI^*

^*Corresponding author for this work

Research output: Journal Publications › Journal Article (refereed) › peer-review

13 Citations (Scopus)

Abstract

Thermoelectric properties of La or Ce-doped Bi₂Te₃ alloys were systematically investigated by ab initio calculations of electronic structures and Boltzmann transport equations. The Seebeck coefficient of p-type LaBi₇Te₁₂ and La₂Bi₆Te₁₂ was larger than that of Bi₂Te₃, because La doping increased the effective mass of carriers. On the other hand, the electrical conductivity of LaBi₇Te₁₂ and La₂Bi₆Te₁₂ decreased, which caused a reduction of power factor of these La-doped Bi₂Te₃ alloys in comparison with Bi₂Te₃. The influence of Ce doping on the band structure and thermoelectric properties of Bi₂Te₃ was similar to that of La doping. The theoretical calculation provided an insight into the transport properties of La or Ce-doped Bi₂Te₃-based thermoelectric materials.

Original language	English
Pages (from-to)	239-244
Number of pages	6
Journal	Journal of Physics and Chemistry of Solids
Volume	85
Early online date	29 May 2015
DOIs	https://doi.org/10.1016/j.jpcs.2015.05.021
Publication status	Published - Oct 2015
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2015 Elsevier Ltd. All rights reserved.

Funding

This work was supported by the National Natural Science Foundation of China (Grant no. 51102149), National High Technology Research and Development Program of China (Grant no. 2012AA051104), National Basic Research Program of China (Grant no. 2013CB632504), and Tsinghua Initiative Scientific Research Program (Grant no. 20111080957). We thank Prof. Wenhui Duan and Mr. Junwei Liu at Tsinghua University for helpful advice on the calculation of band structures including the spin–orbit interaction.

Keywords

Ab initio calculations
Alloys
Electronic structure
Transport equation

Access to Document

10.1016/j.jpcs.2015.05.021

Cite this

@article{6b6870916ff742cebefd190422589bf2,

title = "Electronic structures and thermoelectric properties of La or Ce-doped Bi2Te3 alloys from first principles calculations",

abstract = "Thermoelectric properties of La or Ce-doped Bi2Te3 alloys were systematically investigated by ab initio calculations of electronic structures and Boltzmann transport equations. The Seebeck coefficient of p-type LaBi7Te12 and La2Bi6Te12 was larger than that of Bi2Te3, because La doping increased the effective mass of carriers. On the other hand, the electrical conductivity of LaBi7Te12 and La2Bi6Te12 decreased, which caused a reduction of power factor of these La-doped Bi2Te3 alloys in comparison with Bi2Te3. The influence of Ce doping on the band structure and thermoelectric properties of Bi2Te3 was similar to that of La doping. The theoretical calculation provided an insight into the transport properties of La or Ce-doped Bi2Te3-based thermoelectric materials.",

keywords = "Ab initio calculations, Alloys, Electronic structure, Transport equation",

author = "Chenyi ZHOU and Liangliang LI",

year = "2015",

month = oct,

doi = "10.1016/j.jpcs.2015.05.021",

language = "English",

volume = "85",

pages = "239--244",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Electronic structures and thermoelectric properties of La or Ce-doped Bi2Te3 alloys from first principles calculations

AU - ZHOU, Chenyi

AU - LI, Liangliang

PY - 2015/10

Y1 - 2015/10

N2 - Thermoelectric properties of La or Ce-doped Bi2Te3 alloys were systematically investigated by ab initio calculations of electronic structures and Boltzmann transport equations. The Seebeck coefficient of p-type LaBi7Te12 and La2Bi6Te12 was larger than that of Bi2Te3, because La doping increased the effective mass of carriers. On the other hand, the electrical conductivity of LaBi7Te12 and La2Bi6Te12 decreased, which caused a reduction of power factor of these La-doped Bi2Te3 alloys in comparison with Bi2Te3. The influence of Ce doping on the band structure and thermoelectric properties of Bi2Te3 was similar to that of La doping. The theoretical calculation provided an insight into the transport properties of La or Ce-doped Bi2Te3-based thermoelectric materials.

AB - Thermoelectric properties of La or Ce-doped Bi2Te3 alloys were systematically investigated by ab initio calculations of electronic structures and Boltzmann transport equations. The Seebeck coefficient of p-type LaBi7Te12 and La2Bi6Te12 was larger than that of Bi2Te3, because La doping increased the effective mass of carriers. On the other hand, the electrical conductivity of LaBi7Te12 and La2Bi6Te12 decreased, which caused a reduction of power factor of these La-doped Bi2Te3 alloys in comparison with Bi2Te3. The influence of Ce doping on the band structure and thermoelectric properties of Bi2Te3 was similar to that of La doping. The theoretical calculation provided an insight into the transport properties of La or Ce-doped Bi2Te3-based thermoelectric materials.

KW - Ab initio calculations

KW - Alloys

KW - Electronic structure

KW - Transport equation

UR - http://www.scopus.com/inward/record.url?scp=84935841025&partnerID=8YFLogxK

U2 - 10.1016/j.jpcs.2015.05.021

DO - 10.1016/j.jpcs.2015.05.021

M3 - Journal Article (refereed)

AN - SCOPUS:84935841025

SN - 0022-3697

VL - 85

SP - 239

EP - 244

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

ER -