Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

He, Jiangang; Xia, Yi; Naghavi, S. Shahab; Ozoliņš, Vidvuds; Wolverton, Chris

doi:10.1038/s41467-019-08542-1

Title: Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

Journal Article · Tue Feb 12 00:00:00 EST 2019 · Nature Communications

DOI:https://doi.org/10.1038/s41467-019-08542-1· OSTI ID:1543753

He, Jiangang ^[1];

^[1];

^[2]; Ozoliņš, Vidvuds ^[3]; Wolverton, Chris ^[1]

Northwestern Univ., Evanston, IL (United States)
Shahid Beheshti Univ., Tehran (Iran)
Yale Univ., New Haven, CT (United States)

High-efficiency thermoelectric materials require simultaneously high power factors and low thermal conductivities. Aligning band extrema to achieve high band degeneracy, as realized in PbTe, is one of the most efficient approaches to enhance power factor. However, this approach usually relies on band structure engineering, e.g., via chemical doping or strain. By employing first-principles methods with explicit computation of phonon and carrier lifetimes, here we show two full-Heusler compounds Li2TlBi and Li2InBi have exceptionally high power factors and low lattice thermal conductivities at room temperature. The expanded rock-salt sublattice of these compounds shifts the valence band maximum to the middle of the Σ line, increasing the band degeneracy by a factor of three. Meanwhile, resonant bonding in the PbTe-like sublattice and soft Tl–Bi (In–Bi) bonding interaction is responsible for intrinsic low lattice thermal conductivities. Our results present an alternative strategy of designing high performance thermoelectric materials.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46433; SC0014520

OSTI ID:: 1543753

Alternate ID(s):: OSTI ID: 1776859

Journal Information:: Nature Communications, Vol. 10, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 49 works

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References (69)

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials Fu, Chenguang; Bai, Shengqiang; Liu, Yintu Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9144	journal	September 2015
Thermopower enhancement in Pb1−xMnxTe alloys and its effect on thermoelectric efficiency Pei, Yanzhong; Wang, Heng; Gibbs, Zachary M. NPG Asia Materials, Vol. 4, Issue 9 https://doi.org/10.1038/am.2012.52	journal	September 2012
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
CALYPSO: A method for crystal structure prediction Wang, Yanchao; Lv, Jian; Zhu, Li Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.008	journal	October 2012
Optimum Carrier Concentration in n-Type PbTe Thermoelectrics Pei, Yanzhong; Gibbs, Zachary M.; Gloskovskii, Andrei Advanced Energy Materials, Vol. 4, Issue 13 https://doi.org/10.1002/aenm.201400486	journal	May 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
High Band Degeneracy Contributes to High Thermoelectric Performance in p-Type Half-Heusler Compounds Fu, Chenguang; Zhu, Tiejun; Pei, Yanzhong Advanced Energy Materials, Vol. 4, Issue 18 https://doi.org/10.1002/aenm.201400600	journal	August 2014
Bi ₂ PdO ₄ : A Promising Thermoelectric Oxide with High Power Factor and Low Lattice Thermal Conductivity He, Jiangang; Hao, Shiqiang; Xia, Yi Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04230	journal	November 2016
Computational investigation of inverse Heusler compounds for spintronics applications Ma, Jianhua; He, Jiangang; Mazumdar, Dipanjan Physical Review B, Vol. 98, Issue 9 https://doi.org/10.1103/PhysRevB.98.094410	journal	September 2018
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Resonant bonding leads to low lattice thermal conductivity Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4525	journal	April 2014
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Enhanced power factor and reduced Lorenz number in the Wiedemann–Franz law due to pudding mold type band structures Usui, Hidetomo; Kuroki, Kazuhiko Journal of Applied Physics, Vol. 121, Issue 16 https://doi.org/10.1063/1.4981890	journal	April 2017
Recent progress of half-Heusler for moderate temperature thermoelectric applications Chen, Shuo; Ren, Zhifeng Materials Today, Vol. 16, Issue 10 https://doi.org/10.1016/j.mattod.2013.09.015	journal	October 2013
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites Tang, Yinglu; Gibbs, Zachary M.; Agapito, Luis A. Nature Materials, Vol. 14, Issue 12 https://doi.org/10.1038/nmat4430	journal	October 2015
Crystal structure prediction via particle-swarm optimization Wang, Yanchao; Lv, Jian; Zhu, Li Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094116	journal	September 2010
Convergence of electronic bands for high performance bulk thermoelectrics Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron Nature, Vol. 473, Issue 7345, p. 66-69 https://doi.org/10.1038/nature09996	journal	May 2011
Achieving high power factor and output power density in p-type half-Heuslers Nb _1-x Ti _x FeSb He, Ran; Kraemer, Daniel; Mao, Jun Proceedings of the National Academy of Sciences, Vol. 113, Issue 48 https://doi.org/10.1073/pnas.1617663113	journal	November 2016
Band Engineering of Thermoelectric Materials Pei, Yanzhong; Wang, Heng; Snyder, G. J. Advanced Materials, Vol. 24, Issue 46 https://doi.org/10.1002/adma.201202919	journal	October 2012
Sodium Substitution in Lead Telluride Wang, Xinke; Veremchuk, Igor; Bobnar, Matej Chemistry of Materials, Vol. 30, Issue 4 https://doi.org/10.1021/acs.chemmater.7b05091	journal	February 2018
Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties Yang, Jiong; Li, Huanming; Wu, Ting Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888 https://doi.org/10.1002/adfm.200701369	journal	October 2008
Carrier concentration and temperature dependence of the electronic transport properties of epitaxial PbTe and PbTe/PbSe nanodot superlattices Vineis, C. J.; Harman, T. C.; Calawa, S. D. Physical Review B, Vol. 77, Issue 23 https://doi.org/10.1103/PhysRevB.77.235202	journal	June 2008
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi Physical Review Letters, Vol. 117, Issue 4 https://doi.org/10.1103/PhysRevLett.117.046602	journal	July 2016
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit van de Walle, Axel Calphad, Vol. 33, Issue 2 https://doi.org/10.1016/j.calphad.2008.12.005	journal	June 2009
Phonon engineering through crystal chemistry Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey Journal of Materials Chemistry, Vol. 21, Issue 40 https://doi.org/10.1039/c1jm11754h	journal	January 2011
Electronic structure of ${CoSb}_{3} :$ A narrow-band-gap semiconductor Sofo, J. O.; Mahan, G. D. Physical Review B, Vol. 58, Issue 23 https://doi.org/10.1103/PhysRevB.58.15620	journal	December 1998
Computational investigation of half-Heusler compounds for spintronics applications Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.024411	journal	January 2017
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review Letters, Vol. 113, Issue 18 https://doi.org/10.1103/PhysRevLett.113.185501	journal	October 2014
Electron-phonon interactions from first principles Giustino, Feliciano Reviews of Modern Physics, Vol. 89, Issue 1 https://doi.org/10.1103/RevModPhys.89.015003	journal	February 2017
Role of Sodium Doping in Lead Chalcogenide Thermoelectrics He, Jiaqing; Zhao, Li-Dong; Zheng, Jin-Cheng Journal of the American Chemical Society, Vol. 135, Issue 12 https://doi.org/10.1021/ja312562d	journal	March 2013
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Skelton, Jonathan M.; Parker, Stephen C.; Togo, Atsushi Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205203	journal	May 2014
Unique topological surface states of full-Heusler topological crystalline insulators Pham, Anh; Li, Sean Physical Review B, Vol. 95, Issue 11 https://doi.org/10.1103/PhysRevB.95.115124	journal	March 2017
Resonant bonding in crystalline phase-change materials Shportko, Kostiantyn; Kremers, Stephan; Woda, Michael Nature Materials, Vol. 7, Issue 8 https://doi.org/10.1038/nmat2226	journal	July 2008
Skutterudite antimonides: Quasilinear bands and unusual transport Singh, David J.; Pickett, Warren E. Physical Review B, Vol. 50, Issue 15 https://doi.org/10.1103/PhysRevB.50.11235	journal	October 1994
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Thinking Like a Chemist: Intuition in Thermoelectric Materials Zeier, Wolfgang G.; Zevalkink, Alex; Gibbs, Zachary M. Angewandte Chemie International Edition, Vol. 55, Issue 24 https://doi.org/10.1002/anie.201508381	journal	April 2016
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
New and Old Concepts in Thermoelectric Materials Sootsman, Joseph R.; Chung, Duck Young; Kanatzidis, Mercouri G. Angewandte Chemie International Edition, Vol. 48, Issue 46, p. 8616-8639 https://doi.org/10.1002/anie.200900598	journal	November 2009
High-throughput computational search for strengthening precipitates in alloys Kirklin, S.; Saal, James E.; Hegde, Vinay I. Acta Materialia, Vol. 102 https://doi.org/10.1016/j.actamat.2015.09.016	journal	January 2016
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers Zhou, Jiawei; Zhu, Hangtian; Liu, Te-Huan Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03866-w	journal	April 2018
Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT > 1 Fu, Chenguang; Zhu, Tiejun; Liu, Yintu Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE03042G	journal	January 2015
Band structure engineering through orbital interaction for enhanced thermoelectric power factor Zhu, Hong; Sun, Wenhao; Armiento, Rickard Applied Physics Letters, Vol. 104, Issue 8 https://doi.org/10.1063/1.4866861	journal	February 2014
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions Poncé, S.; Margine, E. R.; Verdi, C. Computer Physics Communications, Vol. 209 https://doi.org/10.1016/j.cpc.2016.07.028	journal	December 2016
Electron-phonon interaction using Wannier functions Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G. Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165108	journal	October 2007
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Lattice contribution to the high dielectric constant of PbTe Leite Alves, H. W.; Neto, A. R. R.; Scolfaro, L. M. R. Physical Review B, Vol. 87, Issue 11 https://doi.org/10.1103/PhysRevB.87.115204	journal	March 2013
Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe Wang, Heng; Pei, Yanzhong; LaLonde, Aaron D. Advanced Materials, Vol. 23, Issue 11, p. 1366-1370 https://doi.org/10.1002/adma.201004200	journal	February 2011
Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule He, Jiangang; Naghavi, S. Shahab; Hegde, Vinay I. Chemistry of Materials, Vol. 30, Issue 15 https://doi.org/10.1021/acs.chemmater.8b01096	journal	June 2018
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0016	book	October 2010
Scattering mechanisms of electrons in monocrystalline PbTe, PbSe and PbS Freik, D. M. Semiconductor Physics, Quantum Electronics and Optoelectronics, Vol. 5, Issue 4 https://doi.org/10.15407/spqeo5.04.362	journal	December 2002
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi American Physical Society https://doi.org/10.5451/unibas-ep53943	text	January 2016
CALYPSO: a method for crystal structure prediction Wang, Yanchao; Lv, Jian; Zhu, Li arXiv https://doi.org/10.48550/arxiv.1205.2264	text	January 2012
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Skelton, Jonathan Michael; Parker, Stephen C.; Togo, Atsushi arXiv https://doi.org/10.48550/arxiv.1405.6290	text	January 2014
Computational Investigation of Half-Heusler Compounds for Spintronics Applications Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram arXiv https://doi.org/10.48550/arxiv.1610.02444	text	January 2016
Computational Investigation of Inverse-Heusler compounds for Spintronics Applications Ma, Jianhua; He, Jiangang; Mazumdar, Dipanjan arXiv https://doi.org/10.48550/arxiv.1712.02278	text	January 2017
Designing and discovering a new family of semiconducting quaternary Heusler compounds based on the 18-electron rule He, Jiangang; Naghavi, S. Shahab; Hegde, Vinay I. arXiv https://doi.org/10.48550/arxiv.1802.04875	preprint	January 2018
Observation of second sound in graphite over 200 K Ding, Zhiwei; Chen, Ke; Song, Bai Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-021-27907-z	journal	January 2022
Inorganic crystal structure database: new developments Karen, V. L.; Hellenbrandt, M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 58, Issue s1 https://doi.org/10.1107/s010876730209966x	journal	August 2002
Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations Zhou, Fei; Nielson, Weston; Xia, Yi arXiv https://doi.org/10.48550/arxiv.1404.5923	text	January 2014
Enhanced power factor and reduced Lorenz number in the Wiedemann--Franz law due to pudding mold type band structures Usui, Hidetomo; Kuroki, Kazuhiko arXiv https://doi.org/10.48550/arxiv.1612.08834	text	January 2016

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