Polycrystalline ZrTe5 Parametrized as a Narrow-Band-Gap Semiconductor for Thermoelectric Performance

Miller, Samuel A.; Witting, Ian; Aydemir, Umut; Peng, Lintao; Rettie, Alexander J.  E.; Gorai, Prashun; Chung, Duck Young; Kanatzidis, Mercouri G.; Grayson, Matthew; Stevanovic, Vladan; Toberer, Eric S.; Snyder, G. Jeffrey

doi:10.1103/PhysRevApplied.9.014025

Title: Polycrystalline ${ZrTe}_{5}$ Parametrized as a Narrow-Band-Gap Semiconductor for Thermoelectric Performance

Journal Article · 24 January 2018 · Physical Review Applied

DOI: https://doi.org/10.1103/PhysRevApplied.9.014025 · OSTI ID:1423194

Miller, Samuel A. ^[1]; Witting, Ian ^[1]; Aydemir, Umut ^[2]; Peng, Lintao ^[1]; Rettie, Alexander J. E. ^[3]; Gorai, Prashun ^[4]; Chung, Duck Young ^[3]; Kanatzidis, Mercouri G. ^[5]; Grayson, Matthew ^[1]; Stevanovic, Vladan ^[4]; Toberer, Eric S. ^[4]; Snyder, G. Jeffrey ^[1]

Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States); Koc Univ., Istanbul (Turkey)
Argonne National Lab. (ANL), Argonne, IL (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)

The transition-metal pentatellurides HfTe₅ and ZrTe₅ have been studied for their exotic transport properties with much debate over the transport mechanism, band gap, and cause of the resistivity behavior, including a large low-temperature resistivity peak. Single crystals grown by the chemical-vapor-transport method have shown an n-p transition of the Seebeck coefficient at the same temperature as a peak in the resistivity. We show that behavior similar to that of single crystals can be observed in iodine-doped polycrystalline samples but that undoped polycrystalline samples exhibit drastically different properties: they are p type over the entire temperature range. Additionally, the thermal conductivity for polycrystalline samples is much lower, 1.5 Wm^-1 K^-1, than previously reported for single crystals. It is found that the polycrystalline ZrTe₅ system can be modeled as a simple semiconductor with conduction and valence bands both contributing to transport, separated by a band gap of 20 meV. This model demonstrates to first order that a simple two-band model can explain the transition from n- to p-type behavior and the cause of the anomalous resistivity peak. Combined with the experimental data, the two-band model shows that carrier concentration variation is responsible for differences in behavior between samples. Using the two-band model, the thermoelectric performance at different doping levels is predicted, finding zT=0.2 and 0.1 for p and n type, respectively, at 300 K, and zT=0.23 and 0.32 for p and n type at 600 K. Given the reasonably high zT that is comparable in magnitude for both n and p type, a thermoelectric device with a single compound used for both legs is feasible.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); National Renewable Energy Laboratory (NREL), Golden, CO (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308; SC0001299; FG02-09ER46577; AC02-06CH11357

OSTI ID:: 1423194

Alternate ID(s):: OSTI ID: 1417937; OSTI ID: 1419961

Report Number(s):: NREL/JA-5K00-71006; PRAHB2; TRN: US1801719

Journal Information:: Physical Review Applied, Vol. 9, Issue 1; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (61)

Large enhancement of the resistive anomaly in the pentatelluride materials HfTe 5 and ZrTe 5 with applied magnetic field Tritt, Terry M.; Lowhorn, Nathan D.; Littleton, R. T. Physical Review B, Vol. 60, Issue 11 https://doi.org/10.1103/PhysRevB.60.7816	journal	September 1999
CRC Handbook of Thermoelectrics Rowe, D. M. https://doi.org/10.1201/9781420049718	book	January 2017
Observation of a semimetal–semiconductor phase transition in the intermetallic ZrTe ₅ McIlroy, D. N.; Moore, S.; Zhang, Daqing Journal of Physics: Condensed Matter, Vol. 16, Issue 30 https://doi.org/10.1088/0953-8984/16/30/L02	journal	July 2004
Thermoelectric properties of pressure‐sintered Si _0.8 Ge _0.2 thermoelectric alloys Vining, Cronin B.; Laskow, William; Hanson, Jack O. Journal of Applied Physics, Vol. 69, Issue 8 https://doi.org/10.1063/1.348408	journal	April 1991
Nature and topology of the low-energy states in ZrTe 5 Moreschini, L.; Johannsen, J. C.; Berger, H. Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.081101	journal	August 2016
Thermoelectric generators: Linking material properties and systems engineering for waste heat recovery applications LeBlanc, Saniya Sustainable Materials and Technologies, Vol. 1-2 https://doi.org/10.1016/j.susmat.2014.11.002	journal	December 2014
Observation of Optical and Electrical In-Plane Anisotropy in High-Mobility Few-Layer ZrTe ₅ Qiu, Gang; Du, Yuchen; Charnas, Adam Nano Letters, Vol. 16, Issue 12 https://doi.org/10.1021/acs.nanolett.6b02629	journal	November 2016
Hall effect and transverse magnetoresistance in a low-dimensional conductor HfTe5 Izumi, Mitsuru; Uchinokura, Kunimitsu; Matsuura, Etsuyuki Solid State Communications, Vol. 42, Issue 11 https://doi.org/10.1016/0038-1098(82)90004-7	journal	June 1982
Zeeman splitting and dynamical mass generation in Dirac semimetal ZrTe5 Liu, Yanwen; Yuan, Xiang; Zhang, Cheng Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12516	journal	August 2016
Thermoelectric power of HfTe5 and ZrTe5 Jones, T. E.; Fuller, W. W.; Wieting, T. J. Solid State Communications, Vol. 42, Issue 11 https://doi.org/10.1016/0038-1098(82)90008-4	journal	June 1982
Quantum Oscillations at Integer and Fractional Landau Level Indices in Single-Crystalline ZrTe5 Yu, W.; Jiang, Y.; Yang, J. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep35357	journal	October 2016
Enhancement of the power factor of the transition metal pentatelluride HfTe5 by rare-earth doping Lowhorn, Nathan D.; Tritt, Terry M.; Abbott, Edward E. Applied Physics Letters, Vol. 88, Issue 2 https://doi.org/10.1063/1.2162703	journal	January 2006
Measurement of Seebeck coefficient using a light pulse Wood, C.; Zoltan, D.; Stapfer, G. Review of Scientific Instruments, Vol. 56, Issue 5 https://doi.org/10.1063/1.1138213	journal	May 1985
Evidence for electron-electron interaction in topological insulator thin films Wang, Jian; DaSilva, Ashley M.; Chang, Cui-Zu Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/PhysRevB.83.245438	journal	June 2011
A New Thermoelectric Material: CsBi ₄ Te ₆ Chung, Duck-Young; Hogan, Tim P.; Rocci-Lane, Melissa Journal of the American Chemical Society, Vol. 126, Issue 20 https://doi.org/10.1021/ja039885f	journal	May 2004
Three-dimensional nature of the band structure of ZrTe 5 measured by high-momentum-resolution photoemission spectroscopy Xiong, H.; Sobota, J. A.; Yang, S. -L. Physical Review B, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevB.95.195119	journal	May 2017
Negative Evidences for Charge/Spin Density Wave in ZrTe ₅ Okada, Shigeto; Sambongi, Takashi; Ido, Masayuki Journal of the Physical Society of Japan, Vol. 51, Issue 2 https://doi.org/10.1143/JPSJ.51.460	journal	February 1982
Electronic structure and transport in the low-temperature thermoelectric Cs Bi 4 Te 6 : Semiclassical transport equations Lykke, Lars; Iversen, Bo B.; Madsen, Georg K. H. Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195121	journal	May 2006
Optical spectroscopy study of the three-dimensional Dirac semimetal ZrTe 5 Chen, R. Y.; Zhang, S. J.; Schneeloch, J. A. Physical Review B, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevB.92.075107	journal	August 2015
Magnetoinfrared Spectroscopy of Landau Levels and Zeeman Splitting of Three-Dimensional Massless Dirac Fermions in ZrTe 5 Chen, R. Y.; Chen, Z. G.; Song, X. -Y. Physical Review Letters, Vol. 115, Issue 17 https://doi.org/10.1103/PhysRevLett.115.176404	journal	October 2015
PRESSURE EFFECTS IN HfTe ₅ AND ZrTe ₅ Fuller, W. W.; Wolf, S. A.; Wieting, T. J. Le Journal de Physique Colloques, Vol. 44, Issue C3 https://doi.org/10.1051/jphyscol/1983095	journal	June 1983
Enhancement in the figure of merit of p-type Bi _100−x Sb _x alloys through multiple valence-band doping Jin, Hyungyu; Jaworski, Christopher M.; Heremans, Joseph P. Applied Physics Letters, Vol. 101, Issue 5 https://doi.org/10.1063/1.4740262	journal	July 2012
Calculated thermoelectric properties of La-filled skutterudites Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRevB.56.R1650	journal	July 1997
Enhanced thermopower and low thermal conductivity in p-type polycrystalline ZrTe ₅ Hooda, M. K.; Yadav, C. S. Applied Physics Letters, Vol. 111, Issue 5 https://doi.org/10.1063/1.4997460	journal	July 2017
Thermoelectric Properties of p-type (Bi₂Te₃)_0.2(Sb₂Te₃)_0.8 Thermoelectric Material Doped with PbTe [PbTeを添加したp型(Bi₂Te₃)_0.2(Sb₂Te₃)_0.8熱電材料の熱電特性] Kusano, Daisuke; Hori, Yasuhiko Journal of the Japan Institute of Metals, Vol. 66, Issue 10 https://doi.org/10.2320/jinstmet1952.66.10_1063	journal	January 2002
Effect of Ti substitution on the thermoelectric properties of the pentatelluride materials M1−xTixTe5 (M=Hf, Zr) Littleton, R. T.; Tritt, Terry M.; Feger, C. R. Applied Physics Letters, Vol. 72, Issue 16 https://doi.org/10.1063/1.121406	journal	April 1998
Yb ₁₄ MnSb ₁₁ : New High Efficiency Thermoelectric Material for Power Generation Brown, Shawna R.; Kauzlarich, Susan M.; Gascoin, Franck Chemistry of Materials, Vol. 18, Issue 7 https://doi.org/10.1021/cm060261t	journal	April 2006
Transition between strong and weak topological insulator in ZrTe5 and HfTe5 Fan, Zongjian; Liang, Qi-Feng; Chen, Y. B. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep45667	journal	April 2017
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
Computational identification of promising thermoelectric materials among known quasi-2D binary compounds Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan Journal of Materials Chemistry A, Vol. 4, Issue 28 https://doi.org/10.1039/C6TA04121C	journal	January 2016
Shubnikov-de Haas oscillations and Fermi surfaces in transition-metal pentatellurides ZrTe ₅ and HfTe ₅ Izumi, M.; Nakayama, T.; Uchinokura, K. Journal of Physics C: Solid State Physics, Vol. 20, Issue 24 https://doi.org/10.1088/0022-3719/20/24/011	journal	August 1987
Chiral anomaly and ultrahigh mobility in crystalline HfT e 5 Wang, Huichao; Li, Chao-Kai; Liu, Haiwen Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.165127	journal	April 2016
Material descriptors for predicting thermoelectric performance Yan, Jun; Gorai, Prashun; Ortiz, Brenden Energy & Environmental Science, Vol. 8, Issue 3 https://doi.org/10.1039/C4EE03157A	journal	January 2015
Transport evidence for the three-dimensional Dirac semimetal phase in ZrT e 5 Zheng, Guolin; Lu, Jianwei; Zhu, Xiangde Physical Review B, Vol. 93, Issue 11 https://doi.org/10.1103/PhysRevB.93.115414	journal	March 2016
Thermoelectric Properties of Bismuth Telluride and its Alloys Wright, D. A. Nature, Vol. 181, Issue 4612 https://doi.org/10.1038/181834a0	journal	March 1958
Measurement of the electrical resistivity and Hall coefficient at high temperatures Borup, Kasper A.; Toberer, Eric S.; Zoltan, Leslie D. Review of Scientific Instruments, Vol. 83, Issue 12 https://doi.org/10.1063/1.4770124	journal	December 2012
Transport properties of Bi 1 − x Sb x alloy thin films grown on CdTe ( 111 ) B Cho, Sunglae; DiVenere, Antonio; Wong, George K. Physical Review B, Vol. 59, Issue 16 https://doi.org/10.1103/PhysRevB.59.10691	journal	April 1999
Transition-metal pentatellurides as potential low-temperature thermoelectric refrigeration materials Littleton, R. T.; Tritt, Terry M.; Kolis, J. W. Physical Review B, Vol. 60, Issue 19 https://doi.org/10.1103/PhysRevB.60.13453	journal	November 1999
Coexistence of topological Dirac fermions on the surface and three-dimensional Dirac cone state in the bulk of ZrTe5 single crystal Pariari, Arnab; Mandal, Prabhat Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep40327	journal	January 2017
Transition-Metal Pentatelluride ZrTe 5 and HfTe 5 : A Paradigm for Large-Gap Quantum Spin Hall Insulators Weng, Hongming; Dai, Xi; Fang, Zhong Physical Review X, Vol. 4, Issue 1 https://doi.org/10.1103/PhysRevX.4.011002	journal	January 2014
Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions Miller, Samuel A.; Gorai, Prashun; Ortiz, Brenden R. Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04179	journal	November 2016
Structural properties of ZrTe5 and HfTe5 as seen by powder diffraction Fjellvåg, H.; Kjekshus, A. Solid State Communications, Vol. 60, Issue 2 https://doi.org/10.1016/0038-1098(86)90536-3	journal	October 1986
High Temperature Thermoelectric Properties of Yb_14–xCa_xMnSb₁₁ Made by Reaction of the Elements Uvarov, Catherine A.; Rauscher, Japheth F.; Kauzlarich, Susan M. Science of Advanced Materials, Vol. 3, Issue 4 https://doi.org/10.1166/sam.2011.1195	journal	August 2011
Giant resistivity and X-ray diffraction anomalies in low-dimensional ZrTe5 and HfTe5 Skelton, E. F.; Wieting, T. J.; Wolf, S. A. Solid State Communications, Vol. 42, Issue 1 https://doi.org/10.1016/0038-1098(82)91016-X	journal	April 1982
Fermi surface, effective masses, and Dingle temperatures of ZrTe 5 as derived from the Shubnikov – de Haas effect Kamm, G. N.; Gillespie, D. J.; Ehrlich, A. C. Physical Review B, Vol. 31, Issue 12 https://doi.org/10.1103/PhysRevB.31.7617	journal	June 1985
Electronic structure of Zr Te 5 Whangbo, M. -H.; DiSalvo, F. J.; Fleming, R. M. Physical Review B, Vol. 26, Issue 2 https://doi.org/10.1103/PhysRevB.26.687	journal	July 1982
Possible phase transition in the quasi-one-dimensional materials Zr Te 5 or Hf Te 5 DiSalvo, F. J.; Fleming, R. M.; Waszczak, J. V. Physical Review B, Vol. 24, Issue 6 https://doi.org/10.1103/PhysRevB.24.2935	journal	September 1981
Experimental Observation of Topological Edge States at the Surface Step Edge of the Topological Insulator ZrTe 5 Li, Xiang-Bing; Huang, Wen-Kai; Lv, Yang-Yang Physical Review Letters, Vol. 116, Issue 17 https://doi.org/10.1103/PhysRevLett.116.176803	journal	April 2016
Influence of band structure on the large thermoelectric performance of lanthanum telluride May, Andrew F.; Singh, David J.; Snyder, G. Jeffrey Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.153101	journal	April 2009
WinCSD : software package for crystallographic calculations (Version 4) Akselrud, Lev; Grin, Yuri Journal of Applied Crystallography, Vol. 47, Issue 2 https://doi.org/10.1107/S1600576714001058	journal	March 2014
Lifshitz transition mediated electronic transport anomaly in bulk ZrTe ₅ Chi, Hang; Zhang, Cheng; Gu, Genda New Journal of Physics, Vol. 19, Issue 1 https://doi.org/10.1088/1367-2630/aa55a3	journal	January 2017
Evidence for Topological Edge States in a Large Energy Gap near the Step Edges on the Surface of ZrTe 5 Wu, R.; Ma, J. -Z.; Nie, S. -M. Physical Review X, Vol. 6, Issue 2 https://doi.org/10.1103/PhysRevX.6.021017	journal	May 2016
TE Design Lab: A virtual laboratory for thermoelectric material design Gorai, Prashun; Gao, Duanfeng; Ortiz, Brenden Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.11.006	journal	February 2016
Suppression of the resistivity anomaly and corresponding thermopower behavior in the pentatelluride system by the addition of Sb: Hf 1 − X Zr X Te 5 − Y Sb Y Littleton, R. T.; Tritt, Terry M.; Kolis, J. W. Physical Review B, Vol. 64, Issue 12 https://doi.org/10.1103/PhysRevB.64.121104	journal	September 2001
Chiral magnetic effect in ZrTe5 Li, Qiang; Kharzeev, Dmitri E.; Zhang, Cheng Nature Physics, Vol. 12, Issue 6 https://doi.org/10.1038/nphys3648	journal	February 2016
Electronic evidence of temperature-induced Lifshitz transition and topological nature in ZrTe5 Zhang, Yan; Wang, Chenlu; Yu, Li Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15512	journal	May 2017
HfTe 5 and ZrTe 5 : Possible polaronic conductors Rubinstein, Mark Physical Review B, Vol. 60, Issue 3 https://doi.org/10.1103/PhysRevB.60.1627	journal	July 1999
Pressure-induced superconductivity in a three-dimensional topological material ZrTe ₅ Zhou, Yonghui; Wu, Juefei; Ning, Wei Proceedings of the National Academy of Sciences, Vol. 113, Issue 11 https://doi.org/10.1073/pnas.1601262113	journal	February 2016
Microstructure, growth mechanism and anisotropic resistivity of quasi-one-dimensional ZrTe5 crystal Lv, Yang-Yang; Zhang, Fan; Zhang, Bin-Bin Journal of Crystal Growth, Vol. 457 https://doi.org/10.1016/j.jcrysgro.2016.04.042	journal	January 2017
Investigation of the thermal conductivity of the mixed pentatellurides Hf1−xZrxTe5 Zawilski, B. M.; Littleton, R. T.; Tritt, Terry M. Applied Physics Letters, Vol. 77, Issue 15 https://doi.org/10.1063/1.1316065	journal	October 2000
Achieving zT > 1 in Inexpensive Zintl Phase Ca ₉ Zn ₄₊ _x Sb ₉ by Phase Boundary Mapping Ohno, Saneyuki; Aydemir, Umut; Amsler, Maximilian Advanced Functional Materials, Vol. 27, Issue 20 https://doi.org/10.1002/adfm.201606361	journal	March 2017

Cited By (4)

Thermal Conductivity of HfTe ₅ : A Critical Revisit Feng, Tianli; Wu, Xuewang; Yang, Xiaolong Advanced Functional Materials, Vol. 30, Issue 5 https://doi.org/10.1002/adfm.201907286	journal	November 2019
Magneto-thermoelectric characterization of a HfTe ₅ micro-ribbon Niemann, Anna Corinna; Gooth, Johannes; Sun, Yan Applied Physics Letters, Vol. 115, Issue 7 https://doi.org/10.1063/1.5116788	journal	August 2019
Log-periodic quantum magneto-oscillations and discrete-scale invariance in topological material HfTe5 Wang, Huichao; Liu, Yanzhao; Liu, Yongjie National Science Review, Vol. 6, Issue 5 https://doi.org/10.1093/nsr/nwz110	journal	August 2019
Hot carrier dynamics and phonon anharmonicity of ZrTe 5 revealed with femtosecond transient optical spectroscopy Li, Ning; Liang, Weizheng; Luo, Sheng-Nian Physical Review B, Vol. 101, Issue 1 https://doi.org/10.1103/physrevb.101.014304	journal	January 2020