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Published December 30, 2016 | Published + Supplemental Material
Journal Article Open

Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles

Abstract

The interest in improving the thermoelectric response of bulk materials has received a boost after it has been recognized that layered materials, in particular SnSe, show a very large thermoelectric figure of merit. This result has received great attention while it is now possible to conceive other similar materials or experimental methods to improve this value. Before we can now think of engineering this material it is important we understand the basic mechanism that explains this unusual behavior, where very low thermal conductivity and a high thermopower result from a delicate balance between the crystal and electronic structure. In this Letter, we present a complete temperature evolution of the Seebeck coefficient as the material undergoes a soft crystal transformation and its consequences on other properties within SnSe by means of first-principles calculations. Our results are able to explain the full range of considered experimental temperatures.

Additional Information

© 2016 American Physical Society. (Received 5 January 2016; revised manuscript received 25 August 2016; published 30 December 2016) A. H. R. acknowledges the support of NSF 1434897 and the Donors of the American Chemical Society Petroleum Research Fund under Contract No. 54075-ND10. M. J. V. and A. D. acknowledge support from ULg, two Actions De Recherche Concertées (ACR) grants (TheMoTherm No. 10/15-03 and AIMED No. 15/19-09) from the Communauté Française de Belgique, support from COST networks EUSpec (MP1306) and XLIC (CM1204), and computer time from CECI, SEGI, and PRACE-3IP (EU FP7 Grant No. RI-312763) on Archer and Lindgren. Support from the Knut & Alice Wallenberg Foundation (KAW) project "Isotopic Control for Ultimate Material Properties" and the Swedish Foundation for Strategic Research (SSF) program SRL10-002 is gratefully acknowledged. Supercomputing resources were also provided by the Swedish National Infrastructure for Computing (SNIC).

Attached Files

Published - PhysRevLett.117.276601.pdf

Supplemental Material - Paper_SI_dewandre.pdf

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