Phase Stability, Crystal Structure, and Thermoelectric Properties of Cu12Sb4S13xSex Solid Solutions

Lu, Xu; Morelli, Donald T.; Wang, Yuxing; Lai, Wei; Xia, Yi; Ozolins, Vidvuds

doi:10.1021/acs.chemmater.5b04796

Title: Phase Stability, Crystal Structure, and Thermoelectric Properties of Cu₁₂Sb₄S_13xSe_x Solid Solutions

Journal Article · Fri Apr 29 00:00:00 EDT 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5b04796· OSTI ID:1248387

Lu, Xu; Morelli, Donald T.; Wang, Yuxing; Lai, Wei; Xia, Yi; Ozolins, Vidvuds ^[1]

UCLA

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Revolutionary Materials for Solid State Energy Conversion (RMSSEC); Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - BASIC ENERGY SCIENCESFOREIGN

OSTI ID:: 1248387

Journal Information:: Chemistry of Materials, Vol. 28, Issue 6; ISSN 0897-4756

Country of Publication:: United States

Language:: ENGLISH

References (30)

High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites Lu, Xu; Morelli, Donald T.; Xia, Yi Advanced Energy Materials, Vol. 3, Issue 3, p. 342-348 https://doi.org/10.1002/aenm.201200650	journal	October 2012
Natural mineral tetrahedrite as a direct source of thermoelectric materials Lu, Xu; Morelli, Donald T. Physical Chemistry Chemical Physics, Vol. 15, Issue 16 https://doi.org/10.1039/c3cp50920f	journal	January 2013
Rapid synthesis of high-performance thermoelectric materials directly from natural mineral tetrahedrite Lu, Xu; Morelli, Donald T. MRS Communications, Vol. 3, Issue 3 https://doi.org/10.1557/mrc.2013.26	journal	July 2013
Thermoelectric Properties of Mineral Tetrahedrites Cu$_{10}$ Tr $_{2}$Sb$_{4}$S$_{13}$ with Low Thermal Conductivity Suekuni, Koichiro; Tsuruta, Kojiro; Ariga, Tomoki Applied Physics Express, Vol. 5, Issue 5 https://doi.org/10.1143/APEX.5.051201	journal	May 2012
High-performance thermoelectric mineral Cu _{12− x} Ni _x Sb ₄ S ₁₃ tetrahedrite Suekuni, Koichiro; Tsuruta, Kojiro; Kunii, Masaru Journal of Applied Physics, Vol. 113, Issue 4 https://doi.org/10.1063/1.4789389	journal	January 2013
Enhanced Thermoelectric Performance of Synthetic Tetrahedrites Heo, Jaeseok; Laurita, Geneva; Muir, Sean Chemistry of Materials, Vol. 26, Issue 6 https://doi.org/10.1021/cm404026k	journal	March 2014
Structural stability of the synthetic thermoelectric ternary and nickel-substituted tetrahedrite phases Barbier, Tristan; Lemoine, Pierric; Gascoin, Stéphanie Journal of Alloys and Compounds, Vol. 634 https://doi.org/10.1016/j.jallcom.2015.02.045	journal	June 2015
Thermoelectric properties of Co substituted synthetic tetrahedrite Chetty, R.; Bali, A.; Naik, M. H. Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.040	journal	November 2015
Increasing the Thermoelectric Figure of Merit of Tetrahedrites by Co-Doping with Nickel and Zinc Lu, Xu; Morelli, Donald T.; Xia, Yi Chemistry of Materials, Vol. 27, Issue 2 https://doi.org/10.1021/cm502570b	journal	January 2015
The Effect of Te Substitution for Sb on Thermoelectric Properties of Tetrahedrite Lu, Xu; Morelli, Donald Journal of Electronic Materials, Vol. 43, Issue 6 https://doi.org/10.1007/s11664-013-2931-2	journal	December 2013
Crystal structure, electronic band structure and high-temperature thermoelectric properties of Te-substituted tetrahedrites Cu ₁₂ Sb _4−x Te _x S ₁₃ (0.5 ≤ x ≤ 2.0) Bouyrie, Y.; Candolfi, C.; Ohorodniichuk, V. Journal of Materials Chemistry C, Vol. 3, Issue 40 https://doi.org/10.1039/C5TC01636C	journal	January 2015
Prediction of New Stable Compounds and Promising Thermoelectrics in the Cu–Sb–Se System Zhang, Yongsheng; Ozoliņš, Vidvuds; Morelli, Donald Chemistry of Materials, Vol. 26, Issue 11 https://doi.org/10.1021/cm5006828	journal	May 2014
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
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
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
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C. Advanced Materials, Vol. 19, Issue 20 https://doi.org/10.1002/adma.200700843	journal	September 2007
Crystallographic Computing System JANA2006: General features Petříček, Václav; Dušek, Michal; Palatinus, Lukáš Zeitschrift für Kristallographie - Crystalline Materials, Vol. 229, Issue 5 https://doi.org/10.1515/zkri-2014-1737	journal	January 2014
The crystal structure of tetrahedrite, Cu ₁₂ Sb ₄ S ₁₃ Wuensch, Bernhardt J. Zeitschrift für Kristallographie, Vol. 119, Issue 5-6 https://doi.org/10.1524/zkri.1964.119.5-6.437	journal	June 1964
Cu12Sb4S13: A Temperature-Dependent Structure Investigation Pfitzner, A.; Evain, M.; Petricek, V. Acta Crystallographica Section B Structural Science, Vol. 53, Issue 3 https://doi.org/10.1107/S0108768196014024	journal	June 1997
From Bonding Asymmetry to Anharmonic Rattling in Cu ₁₂ Sb ₄ S ₁₃ Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely Lai, Wei; Wang, Yuxing; Morelli, Donald T. Advanced Functional Materials, Vol. 25, Issue 24 https://doi.org/10.1002/adfm.201500766	journal	May 2015
Exsolution Process as a Route toward Extremely Low Thermal Conductivity in Cu ₁₂ Sb _{4– x} Te _x S ₁₃ Tetrahedrites Bouyrie, Y.; Candolfi, C.; Dauscher, A. Chemistry of Materials, Vol. 27, Issue 24 https://doi.org/10.1021/acs.chemmater.5b03785	journal	December 2015
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
Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of $n$ -Type ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$ Solid Solutions Liu, Wei; Tan, Xiaojian; Yin, Kang Physical Review Letters, Vol. 108, Issue 16 https://doi.org/10.1103/PhysRevLett.108.166601	journal	April 2012
Thermal conductivity of amorphous solids above the plateau Cahill, David G.; Pohl, R. O. Physical Review B, Vol. 35, Issue 8 https://doi.org/10.1103/PhysRevB.35.4067	journal	March 1987
Low-temperature heat capacity and localized vibrational modes in natural and synthetic tetrahedrites Lara-Curzio, E.; May, A. F.; Delaire, O. Journal of Applied Physics, Vol. 115, Issue 19 https://doi.org/10.1063/1.4878676	journal	May 2014
From crystal to glass-like thermal conductivity in crystalline minerals Bouyrie, Y.; Candolfi, C.; Pailhès, S. Physical Chemistry Chemical Physics, Vol. 17, Issue 30 https://doi.org/10.1039/C5CP02900G	journal	January 2015
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

Cited By (17)

Thermoelectric properties of Al substituted tetrahedrite Tippireddy, Sahil; Ghosh, Sanyukta; Biswas, Rajan Journal of Applied Physics, Vol. 127, Issue 3 https://doi.org/10.1063/1.5128409	journal	January 2020
Compressive sensing lattice dynamics. I. General formalism Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/physrevb.100.184308	journal	November 2019
Band structure engineering in highly degenerate tetrahedrites through isovalent doping Lu, Xu; Yao, Wei; Wang, Guiwen Journal of Materials Chemistry A, Vol. 4, Issue 43 https://doi.org/10.1039/c6ta07015a	journal	January 2016
Effect of alloying on thermal conductivity and thermoelectric properties of CoAsS and CoSbS Kaur, Prabhjot; Bera, Chandan Physical Chemistry Chemical Physics, Vol. 19, Issue 36 https://doi.org/10.1039/c7cp05170k	journal	January 2017
Recent developments in Earth-abundant copper-sulfide thermoelectric materials Powell, Anthony V. Journal of Applied Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.5119345	journal	September 2019
Achieving high power factor and thermoelectric performance through dual substitution of Zn and Se in tetrahedrites Cu ₁₂ Sb ₄ S ₁₃ Zhu, Chen; Ming, Hongwei; Huang, Lulu Applied Physics Letters, Vol. 115, Issue 18 https://doi.org/10.1063/1.5119402	journal	October 2019
Thermoelectric Properties of Magnesium-Doped Tetrahedrite Cu12−xMgxSb4S13 Levinsky, P.; Candolfi, C.; Dauscher, A. Journal of Electronic Materials, Vol. 48, Issue 4 https://doi.org/10.1007/s11664-019-07032-w	journal	February 2019
Ba 5 Cu 8 In 2 S 12 : a quaternary semiconductor with a unique 3D copper-rich framework and ultralow thermal conductivity Lin, Hua; Chen, Hong; Zheng, Yu-Jun Chemical Communications, Vol. 53, Issue 17 https://doi.org/10.1039/c6cc09904a	journal	January 2017
An Integrated Approach to Thermoelectrics: Combining Phonon Dynamics, Nanoengineering, Novel Materials Development, Module Fabrication, and Metrology Ohta, Michihiro; Jood, Priyanka; Murata, Masayuki Advanced Energy Materials, Vol. 9, Issue 23 https://doi.org/10.1002/aenm.201801304	journal	July 2018
Thermoelectric properties of the tetrahedrite–tennantite solid solutions Cu ₁₂ Sb _4−x As _x S ₁₃ and Cu ₁₀ Co ₂ Sb _4−y As _y S ₁₃ (0 ≤ x , y ≤ 4) Levinsky, Petr; Candolfi, Christophe; Dauscher, Anne Physical Chemistry Chemical Physics, Vol. 21, Issue 8 https://doi.org/10.1039/c9cp00213h	journal	January 2019
Copper chalcogenide thermoelectric materials Wei, Tian-Ran; Qin, Yuting; Deng, Tingting Science China Materials, Vol. 62, Issue 1 https://doi.org/10.1007/s40843-018-9314-5	journal	August 2018
Oxidation Studies of Cu12Sb3.9Bi0.1S10Se3 Tetrahedrite Gonçalves, António P.; Lopes, Elsa B.; Montemor, Maria F. Journal of Electronic Materials, Vol. 47, Issue 5 https://doi.org/10.1007/s11664-018-6141-9	journal	February 2018
Powder metallurgically synthesized Cu ₁₂ Sb ₄ S ₁₃ tetrahedrites: phase transition and high thermoelectricity Sun, Fu-Hua; Wu, Chao-Feng; Li, Zhiliang RSC Advances, Vol. 7, Issue 31 https://doi.org/10.1039/c7ra02564e	journal	January 2017
Research Update: Cu–S based synthetic minerals as efficient thermoelectric materials at medium temperatures Suekuni, Koichiro; Takabatake, Toshiro APL Materials, Vol. 4, Issue 10 https://doi.org/10.1063/1.4955398	journal	October 2016
Sodium-Doped Tin Sulfide Single Crystal: A Nontoxic Earth-Abundant Material with High Thermoelectric Performance Wu, Hong; Lu, Xu; Wang, Guoyu Advanced Energy Materials, Vol. 8, Issue 20 https://doi.org/10.1002/aenm.201800087	journal	April 2018
Effect of Composition on Thermoelectric Properties of As-Cast Materials: The Cu12−xCoxSb4S13−ySey Case Alves, Tiago Kalil Cortinhas; Domingues, Gonçalo; Branco Lopes, Elsa Journal of Electronic Materials, Vol. 48, Issue 4 https://doi.org/10.1007/s11664-019-06956-7	journal	January 2019
Compressive sensing lattice dynamics. I. General formalism Zhou, Fei; Nielson, Weston; Xia, Yi arXiv https://doi.org/10.48550/arxiv.1805.08904	text	January 2018

Similar Records

Phase Stability, Crystal Structure, and Thermoelectric Properties of Cu₁₂Sb₄S_13–xSe_x Solid Solutions

Journal Article · Fri Feb 19 00:00:00 EST 2016 · Chemistry of Materials · OSTI ID:1248387

Lu, Xu; Morelli, Donald T.; Wang, Yuxing; +3 more

High-Temperature Thermoelectric Properties of the Solid-Solution Zintl Phase Eu₁₁Cd₆Sb_12-xAs_x (x < 3)

Journal Article · Thu Feb 20 00:00:00 EST 2014 · Chemistry of Materials · OSTI ID:1248387

Kazem, Nasrin; Xie, Weiwei; Ohno, Saneyuki; +4 more

Nanostructured rocksalt-type solid solution series (Ge{sub 1−x}Sn{sub x}Te){sub n}Sb{sub 2}Te{sub 3} (n=4, 7, 12; 0≤x≤1): Thermal behavior and thermoelectric properties

Journal Article · Tue Jul 01 00:00:00 EDT 2014 · Journal of Solid State Chemistry · OSTI ID:1248387

Rosenthal, Tobias; Neudert, Lukas; Ganter, Pirmin; +3 more

Title: Phase Stability, Crystal Structure, and Thermoelectric Properties of Cu12Sb4S13xSex Solid Solutions

Citation Formats

References (30)

Cited By (17)

Similar Records

Related Subjects

Title: Phase Stability, Crystal Structure, and Thermoelectric Properties of Cu₁₂Sb₄S_13xSe_x Solid Solutions