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  • Open Access

Potential Thermoelectric Performance from Optimization of Hole-Doped Bi2Se3

David Parker and David J. Singh

  • Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee 37831, USA

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Phys. Rev. X 1, 021005 – Published 31 October, 2011

DOI: https://doi.org/10.1103/PhysRevX.1.021005

Abstract

We present an analysis of the potential thermoelectric performance of hole-doped Bi2Se3, which is commonly considered to show inferior room temperature performance when compared to Bi2Te3. We find that if the lattice thermal conductivity can be reduced by nanostructuring techniques (as have been applied to Bi2Te3 in Refs. [W. Xie, X. Tang, Y. Yan, Q. Zhang, and T. M. Tritt, Unique Nanostructures and Enhanced Thermoelectric Performance of Melt-Spun BiSbTe Alloys, Appl. Phys. Lett. 94, 102111 (2009); B. Poudel et al., High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys, Science 320, 634 (2008).]) the material may show optimized ZT values of unity or more in the 300–500 K temperature range and thus be suitable for cooling and moderate temperature waste heat recovery and thermoelectric solar cell applications. Central to this conclusion are the larger band gap and the relatively heavier valence bands of Bi2Se3.

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Popular Summary

In the thermoelectric effect a voltage gradient is produced in a material due to the application of a thermal gradient. Thermoelectric performance relating to this effect is quantified by a single dimensionless parameter ZT, with the best systems having a value of ZT equal to about one or higher. Currently, the thermoelectric most in use is the narrow-band-gap semiconductor Bi2Te3, with a ZT approximately equal to one in a narrow temperature range around room temperature. The quest for better thermoelectrics has been a scientific challenge for the last fifty years, and systems with ZT significantly higher than one are needed for applications. Here we theoretically investigate a related compound Bi2Se3 and show how its performance may be significantly improved.

The chalcogenide Bi2Se3 contains the same physical structure as Bi2Te3, but has not generally been considered to be a useful thermoelectric due to its lower mobility. However, we find via first principles and Boltzmann transport calculations that its thermopower—voltage gradient per unit temperature gradient—is significantly higher than that of Bi2Te3 across the temperature range from 300 to 600 K. We further find that if this material is optimized, as has been done for Bi2Te3, by optimizing carrier concentration, alloying, and nanostructuring, it may show comparable or better performance than Bi2Te3, particularly at elevated temperatures. This is important because selenium is much more naturally abundant than tellurium, so that Bi2Se3 is more suitable for applications. Applications of thermoelectrics that have received considerable interest include electrical power generation from waste heat sources and ambient temperature refrigeration.

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Phys. Rev. X 1, 021005– Published 31 October, 2011
  • Received 14 July 2011
Article part of CHORUS
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This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

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