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

Funding Agencies|NSF [1434897]; American Chemical Society Petroleum Research Fund [54075-ND10]; ULg; Actions De Recherche Concertees (ACR) grants from Communaute Francaise de Belgique [10/15-03, 15/19-09]; COST network EUSpec [MP1306]; COST network XLIC [CM1204]; EU [RI-312763]; Knut & Alice Wallenberg Foundation (KAW) project "Isotopic Control for Ultimate Material Properties"; Swedish Foundation for Strategic Research (SSF) program [SRL10-002]
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.

Hellman, OlleLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,CALTECH, CA 91125 USA(Swepub:liu)olohe96 (author)
Bhattacharya, SandipRuhr University of Bochum, Germany (author)
Romero, Aldo H.West Virginia University, WV 26506 USA; Benemerita University of Autonoma Puebla, Mexico (author)
Madsen, Georg K. H.TU Wien, Austria (author)
Verstraete, Matthieu J.University of Liege, Belgium (author)
University of Liege, BelgiumTeoretisk Fysik (creator_code:org_t)

By the author/editor: Dewandre, Antoin ...; Hellman, Olle; Bhattacharya, Sa ...; Romero, Aldo H.; Madsen, Georg K. ...; Verstraete, Matt ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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