Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of p -Type AgBiSe2

Parker, David S.; May, Andrew F.; Singh, David J.

doi:10.1103/PhysRevApplied.3.064003

Title: Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of $p$ -Type ${AgBiSe}_{2}$

Journal Article · Fri Jun 05 00:00:00 EDT 2015 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.3.064003· OSTI ID:1185933

Parker, David S. ^[1]; May, Andrew F. ^[1]; Singh, David J. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Here we study theoretically the effects of anisotropy on the thermoelectric performance of p-type AgBiSe₂. We present an apparent realization of the thermoelectric benefits of one-dimensional plate-like carrier pocket anisotropy in the valence band of this material. Based on first principles calculations we find a substantial anisotropy in the electronic structure, likely favorable for thermoelectric performance, in the valence bands of the hexagonal phase of the silver chalcogenide thermoelectric AgBiSe₂, while the conduction bands are more isotropic, and in our experiments do not attain high performance. AgBiSe₂ has already exhibited a ZT value of 1.5 in a high-temperature disordered fcc phase, but room-temperature performance has not been demonstrated. We develop a theory for the ability of anisotropy to decouple the density-of-states and conductivity effective masses, pointing out the influence of this effect in the high performance thermoelectrics Bi₂Te₃ and PbTe. From our first principles and Boltzmann transport calculations we find that p-type AgBiSe₂ has substantial promise as a room temperature thermoelectric, and estimate its performance.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725; SC0001299

OSTI ID:: 1185933

Alternate ID(s):: OSTI ID: 1183790; OSTI ID: 1263859

Journal Information:: Physical Review Applied, Vol. 3, Issue 6; ISSN 2331-7019

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 82 works

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Title: Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of p -Type AgBiSe 2

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Title: Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of $p$ -Type ${AgBiSe}_{2}$