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.

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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

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Cited by: 25 works

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