Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles
Abstract
Thermoelectric performance is of interest for numerous applications such as waste-heat recovery and solid-state energy conversion and will be seen to be closely connected to topological-insulator behavior. In this paper, we here report first-principles transport and defect calculations for Bi2Te2Se in relation to Bi2Te3. The two compounds are found to contain remarkably different electronic structures in spite of being isostructural and isoelectronic. We also discuss these results in terms of the topological-insulator characteristics of these compounds.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1265299
- Alternate Identifier(s):
- OSTI ID: 1180166
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Applied
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2331-7019
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 30 DIRECT ENERGY CONVERSION; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION
Citation Formats
Shi, Hongliang, Parker, David S., Du, Mao-Hua, and Singh, David J.. Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles. United States: N. p., 2015.
Web. doi:10.1103/PhysRevApplied.3.014004.
Shi, Hongliang, Parker, David S., Du, Mao-Hua, & Singh, David J.. Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles. United States. https://doi.org/10.1103/PhysRevApplied.3.014004
Shi, Hongliang, Parker, David S., Du, Mao-Hua, and Singh, David J.. Tue .
"Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles". United States. https://doi.org/10.1103/PhysRevApplied.3.014004. https://www.osti.gov/servlets/purl/1265299.
@article{osti_1265299,
title = {Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles},
author = {Shi, Hongliang and Parker, David S. and Du, Mao-Hua and Singh, David J.},
abstractNote = {Thermoelectric performance is of interest for numerous applications such as waste-heat recovery and solid-state energy conversion and will be seen to be closely connected to topological-insulator behavior. In this paper, we here report first-principles transport and defect calculations for Bi2Te2Se in relation to Bi2Te3. The two compounds are found to contain remarkably different electronic structures in spite of being isostructural and isoelectronic. We also discuss these results in terms of the topological-insulator characteristics of these compounds.},
doi = {10.1103/PhysRevApplied.3.014004},
journal = {Physical Review Applied},
number = 1,
volume = 3,
place = {United States},
year = {2015},
month = {1}
}
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Works referenced in this record:
On the solid solutions of bismuth telluride and bismuth selenide
journal, November 1964
- Misra, S.; Bever, M. B.
- Journal of Physics and Chemistry of Solids, Vol. 25, Issue 11
Neutron powder diffraction study of strain and crystallite size in mechanically alloyed PbTe
journal, June 2003
- Bouad, N.; Chapon, L.; Marin-Ayral, R. -M.
- Journal of Solid State Chemistry, Vol. 173, Issue 1
Effect of pressure on the atom positions in Se and Te
journal, November 1977
- Keller, R.; Holzapfel, W. B.; Schulz, Heinz
- Physical Review B, Vol. 16, Issue 10
Optical properties of PbTe and PbSe
journal, February 2012
- Ekuma, Chinedu E.; Singh, David J.; Moreno, J.
- Physical Review B, Vol. 85, Issue 8
Thermoelectric Properties of Bi2Te2Se Compensated by Native Defects and Sn Doping
journal, April 2013
- Fuccillo, M. K.; Jia, Shuang; Charles, M. E.
- Journal of Electronic Materials, Vol. 42, Issue 6
Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011
- Koller, David; Tran, Fabien; Blaha, Peter
- Physical Review B, Vol. 83, Issue 19
Thermoelectric properties of AgGaTe and related chalcopyrite structure materials
journal, March 2012
- Parker, David; Singh, David J.
- Physical Review B, Vol. 85, Issue 12
Defects and high bulk resistivities in the Bi-rich tetradymite topological insulator Bi Te Se
journal, October 2012
- Jia, Shuang; Beidenkopf, Haim; Drozdov, Ilya
- Physical Review B, Vol. 86, Issue 16
Band structure of bismuth telluride, bismuth selenide and their respective alloys
journal, October 1965
- Greenaway, D. L.; Harbeke, G.
- Journal of Physics and Chemistry of Solids, Vol. 26, Issue 10
Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects
journal, March 2012
- Scanlon, D. O.; King, P. D. C.; Singh, R. P.
- Advanced Materials, Vol. 24, Issue 16
The crystal structure of Bi2Te3−xSex
journal, March 1963
- Nakajima, Seizo
- Journal of Physics and Chemistry of Solids, Vol. 24, Issue 3
Experimental Realization of a Three-Dimensional Topological Insulator, Bi2Te3
journal, June 2009
- Chen, Y. L.; Analytis, J. G.; Chu, J.-H.
- Science, Vol. 325, Issue 5937, p. 178-181
Influence of strain on anisotropic thermoelectric transport in Bi Te and Sb Te
journal, October 2011
- Hinsche, N. F.; Yavorsky, B. Yu.; Mertig, I.
- Physical Review B, Vol. 84, Issue 16
Observation of Time-Reversal-Protected Single-Dirac-Cone Topological-Insulator States in and
journal, September 2009
- Hsieh, D.; Xia, Y.; Qian, D.
- Physical Review Letters, Vol. 103, Issue 14
Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
journal, November 2010
- Kim, Yoon-Suk; Marsman, Martijn; Kresse, Georg
- Physical Review B, Vol. 82, Issue 20
Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
journal, May 2009
- Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
- Nature Physics, Vol. 5, Issue 6, p. 438-442
Structure and optical properties of high light output halide scintillators
journal, October 2010
- Singh, David J.
- Physical Review B, Vol. 82, Issue 15
Performance of the modified Becke-Johnson potential for semiconductors
journal, November 2012
- Camargo-Martínez, J. A.; Baquero, R.
- Physical Review B, Vol. 86, Issue 19
Acoustic impedance and interface phonon scattering in Bi Te and other semiconducting materials
journal, January 2013
- Chen, Xin; Parker, David; Singh, David J.
- Physical Review B, Vol. 87, Issue 4
Spin-transfer torque generated by a topological insulator
journal, July 2014
- Mellnik, A. R.; Lee, J. S.; Richardella, A.
- Nature, Vol. 511, Issue 7510
Low-carrier-concentration crystals of the topological insulator Bi Te Se
journal, December 2011
- Jia, Shuang; Ji, Huiwen; Climent-Pascual, E.
- Physical Review B, Vol. 84, Issue 23
BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006
- Madsen, Georg K. H.; Singh, David J.
- Computer Physics Communications, Vol. 175, Issue 1
High-temperature thermoelectric performance of heavily doped PbSe
journal, July 2010
- Parker, David; Singh, David J.
- Physical Review B, Vol. 82, Issue 3, Article No. 035204
Lattice constants of Bi2Te3-Bi2Se3 solid solution alloys
journal, August 1960
- Wiese, J. R.; Muldawer, L.
- Journal of Physics and Chemistry of Solids, Vol. 15, Issue 1-2
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009
- Tran, Fabien; Blaha, Peter
- Physical Review Letters, Vol. 102, Issue 22
X-ray Diffraction and 119 Sn Mössbauer Spectroscopy Study of a New Phase in the Bi 2 Se 3 −SnSe System: SnBi 4 Se 7
journal, May 1999
- Pérez Vicente, C.; Tirado, J. L.; Adouby, K.
- Inorganic Chemistry, Vol. 38, Issue 9
“Pudding Mold” Band Drives Large Thermopower in Na x CoO 2
journal, August 2007
- Kuroki, Kazuhiko; Arita, Ryotaro
- Journal of the Physical Society of Japan, Vol. 76, Issue 8
The crystal structure of Bi and of solid solutions of Pb, Sn, Sb and Te in Bi
journal, September 1962
- Cucka, P.; Barrett, C. S.
- Acta Crystallographica, Vol. 15, Issue 9
Fermi level tuning and a large activation gap achieved in the topological insulator Bi Te Se by Sn doping
journal, April 2012
- Ren, Zhi; Taskin, A. A.; Sasaki, Satoshi
- Physical Review B, Vol. 85, Issue 15
Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
journal, November 2010
- Singh, David J.
- Physical Review B, Vol. 82, Issue 20
Importance of non-parabolic band effects in the thermoelectric properties of semiconductors
journal, November 2013
- Chen, Xin; Parker, David; Singh, David J.
- Scientific Reports, Vol. 3, Issue 1
Band structure of bismuth telluride, bismuth selenide and their respective alloys
journal, August 1965
- Greenaway, D. L.; Harbeke, G.
- Solid State Communications, Vol. 3, Issue 8
"Pudding mold" band drives large thermopower in Na$_x$CoO$_2$
text, January 2007
- Kuroki, Kazuhiko; Arita, Ryotaro
- arXiv
Thermoelectric properties of AgGaTe$_2$ and related chalcopyrite structure materials
text, January 2012
- Parker, David; Singh, David J.
- arXiv
Works referencing / citing this record:
Complex Band Structures and Lattice Dynamics of Bi 2 Te 3 ‐Based Compounds and Solid Solutions
journal, April 2019
- Fang, Teng; Li, Xin; Hu, Chaoliang
- Advanced Functional Materials, Vol. 29, Issue 28
3D Printing of Solution‐Processable 2D Nanoplates and 1D Nanorods for Flexible Thermoelectrics with Ultrahigh Power Factor at Low‐Medium Temperatures
journal, September 2019
- Dun, Chaochao; Kuang, Wenzheng; Kempf, Nicholas
- Advanced Science, Vol. 6, Issue 23
Large transverse thermoelectric figure of merit in a topological Dirac semimetal
journal, November 2019
- Xiang, JunSen; Hu, SiLe; Lyu, Meng
- Science China Physics, Mechanics & Astronomy, Vol. 63, Issue 3
Synthesis and thermoelectric properties of Rashba semiconductor BiTeBr with intensive texture
journal, April 2018
- Xin, Jia-Zhan; Fu, Chen-Guang; Shi, Wu-Jun
- Rare Metals, Vol. 37, Issue 4
Tetradymites as thermoelectrics and topological insulators
journal, September 2017
- Heremans, Joseph P.; Cava, Robert J.; Samarth, Nitin
- Nature Reviews Materials, Vol. 2, Issue 10
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016
- Yang, Jiong; Xi, Lili; Qiu, Wujie
- npj Computational Materials, Vol. 2, Issue 1
Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
journal, April 2018
- Zhou, Jiawei; Zhu, Hangtian; Liu, Te-Huan
- Nature Communications, Vol. 9, Issue 1
Effective mass and Fermi surface complexity factor from ab initio band structure calculations
journal, February 2017
- Gibbs, Zachary M.; Ricci, Francesco; Li, Guodong
- npj Computational Materials, Vol. 3, Issue 1
Materials analysis and focused ion beam nanofabrication of topological insulator Bi2Se3
journal, October 2017
- Friedensen, Sarah; Mlack, Jerome T.; Drndić, Marija
- Scientific Reports, Vol. 7, Issue 1
Facile fabrication of one-dimensional Te/Cu2Te nanorod composites with improved thermoelectric power factor and low thermal conductivity
journal, December 2018
- Park, Dabin; Ju, Hyun; Oh, Taeseob
- Scientific Reports, Vol. 8, Issue 1
Phonon transport and thermoelectric properties of semiconducting Bi 2 Te 2 X (X = S, Se, Te) monolayers
journal, January 2019
- Rashid, Zahid; Nissimagoudar, Arun S.; Li, Wu
- Physical Chemistry Chemical Physics, Vol. 21, Issue 10
High n-type and p-type thermoelectric performance of two-dimensional SiTe at high temperature
journal, January 2018
- Wang, Qian; Quhe, Ruge; Guan, Zixuan
- RSC Advances, Vol. 8, Issue 38
First-principles study of thermal transport properties in the two- and three-dimensional forms of Bi 2 O 2 Se
journal, January 2019
- Zhu, Xue-Liang; Liu, Peng-Fei; Xie, Guofeng
- Physical Chemistry Chemical Physics, Vol. 21, Issue 21
Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material
journal, January 2019
- Zhou, Yu; Zhao, Ying-Qin; Zeng, Zhao-Yi
- Physical Chemistry Chemical Physics, Vol. 21, Issue 27
Thermoelectric and vibrational properties of Be 2 C, BeMgC and Mg 2 C using first-principles method
journal, January 2019
- Maurya, V.; Paliwal, U.; Sharma, G.
- RSC Advances, Vol. 9, Issue 24
Thermal, electronic and thermoelectric properties of TiNiSn and TiCoSb based quaternary half Heusler alloys obtained from ab initio calculations
journal, January 2020
- Choudhary, Mukesh K.; Ravindran, P.
- Sustainable Energy & Fuels, Vol. 4, Issue 2
Stretchable and dynamically stable promising two-dimensional thermoelectric materials: ScP and ScAs
journal, January 2019
- Kaur, Kulwinder; Murali, Devaraj; Nanda, B. R. K.
- Journal of Materials Chemistry A, Vol. 7, Issue 20
Electronic and thermoelectric properties of van der Waals materials with ring-shaped valence bands
journal, August 2015
- Wickramaratne, Darshana; Zahid, Ferdows; Lake, Roger K.
- Journal of Applied Physics, Vol. 118, Issue 7
Thermoelectric properties of half-Heusler topological insulators MPtBi (M = Sc, Y, La) induced by strain
journal, January 2016
- Ding, Guangqian; Gao, G. Y.; Yu, Li
- Journal of Applied Physics, Vol. 119, Issue 2
Thermal conductivity of Bi 2 (Se x Te 1−x ) 3 alloy films grown by molecular beam epitaxy
journal, June 2017
- Yoo, Taehee; Lee, Eungkyu; Dong, Sining
- APL Materials, Vol. 5, Issue 6
Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb
journal, July 2017
- Kaur, Kulwinder; Rai, D. P.; Thapa, R. K.
- Journal of Applied Physics, Vol. 122, Issue 4
Thermoelectric properties of topological insulator lanthanum phosphide via first-principles study
journal, January 2019
- Zhou, Yu; Tao, Wang-Li; Zeng, Zhao-Yi
- Journal of Applied Physics, Vol. 125, Issue 4
Divalent doping-induced thermoelectric power factor increase in p-type Bi 2 Te 3 via electronic structure tuning
journal, April 2019
- Gaul, Andrew; Peng, Qing; Singh, David J.
- Journal of Applied Physics, Vol. 125, Issue 16
Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
journal, September 2019
- Tran, Fabien; Doumont, Jan; Kalantari, Leila
- Journal of Applied Physics, Vol. 126, Issue 11
Transport properties on an ionically disordered surface of topological insulators: Toward high-performance thermoelectrics
journal, December 2019
- Chiba, Takahiro; Takahashi, Saburo
- Journal of Applied Physics, Vol. 126, Issue 24
Advances in thermoelectrics
journal, April 2018
- Mao, Jun; Liu, Zihang; Zhou, Jiawei
- Advances in Physics, Vol. 67, Issue 2
A theoretical review on electronic, magnetic and optical properties of silicene
journal, October 2016
- Chowdhury, Suman; Jana, Debnarayan
- Reports on Progress in Physics, Vol. 79, Issue 12
First-principles study of the thermoelectric properties of quaternary tetradymite BiSbSeTe 2
journal, July 2018
- Zhou, Z. Z.; Liu, H. J.; Fan, D. D.
- Journal of Physics D: Applied Physics, Vol. 51, Issue 31
Giant thermopower in ‘p’ type OsX 2 (X: S, Se, Te) for a wide temperature range: a first principles study
journal, June 2018
- Sreeparvathy, P. C.; Kanchana, V.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 29
Strain-induced enhancement of thermoelectric performance of TiS 2 monolayer based on first-principles phonon and electron band structures
journal, December 2017
- Li, Guanpeng; Yao, Kailun; Gao, Guoying
- Nanotechnology, Vol. 29, Issue 1
Electron and phonon transport properties of layered Bi 2 O 2 Se and Bi 2 O 2 Te from first-principles calculations
journal, December 2018
- Wang, Cong; Ding, Guangqian; Wu, Xuming
- New Journal of Physics, Vol. 20, Issue 12
Shifting of Fermi level and realization of topological insulating phase in the oxyfluoride BaBiO 2 F
journal, March 2019
- Khamari, Bramhachari; Nanda, B. R. K.
- Materials Research Express, Vol. 6, Issue 6
Electronic, and thermoelectric properties of half-heusler compounds MCoSb (M = Ti, Zr, Hf): a first principles study
journal, March 2019
- Joshi, H.; Rai, D. P.; Laref, Amel
- Materials Research Express, Vol. 6, Issue 6
Quantum critical point and ferromagnetic semiconducting behavior in -type
journal, January 2020
- Lei, Bing-Hua; Fu, Yuhao; Feng, Zhenzhen
- Physical Review B, Vol. 101, Issue 2
Bipolar Conduction is the Origin of the Electronic Transition in Pentatellurides: Metallic vs. Semiconducting Behavior
text, January 2016
- Shahi, P.; Singh, D. J.; Sun, J. P.
- arXiv
Materials analysis and focused ion beam nanofabrication of topological insulator Bi2Se3
text, January 2017
- Friedensen, Sarah; Mlack, Jerome T.; Drndić, Marija
- arXiv
Nanoscale Surface Dynamics of Bi$_2$Te$_3$(111): Observation of a Prominent Surface Acoustic Wave and the Role of van der Waals Interactions
text, January 2018
- Tamtögl, Anton; Campi, Davide; Bremholm, Martin
- arXiv