https://doi.org/10.1140/epjb/s10051-023-00593-0
Regular Article - Solid State and Materials
A theoretical investigation of 18-electron half-Heusler tellurides in terms of potential thermoelectric value
1
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-370, Wrocław, Poland
2
Faculty of Fundamental Problems of Technology, Wrocław University of Science and Technology, 50-370, Wrocław, Poland
Received:
29
May
2023
Accepted:
6
September
2023
Published online:
10
October
2023
Half-Heusler tellurides (M
M
Te, where M = Ti, Zr, Hf, and M = Fe, Ru, Os) with 18 valence electrons were the subject of theoretical predictions from first principles. Eight novel compounds are predicted by the MBJGGA approach to be semiconductors, with band gaps ranging from 0.395 eV (ZrOsTe) to 1.247 eV (ZrRuTe). The band gaps, spin–orbit split-offs of heavy- and light-hole bands, and effective masses in the half-Heusler tellurides are carefully analyzed. Some chemical trends are disclosed, e.g., the Fe-bearing compounds exhibit the widest band gaps among the studied systems. ZrOsTe and HfRuTe are expected to be candidate materials for applications in thermoelectric devices due to the Mahan’s ‘10 
T rule’. The thermoelectric performance is discussed based on the results of transport calculations. Very high values of figure of merit (ZT) are predicted within MBJGGA, with maximums of 2.76 and 4.14 at 1100 K for ZrOsTe and HfRuTe, respectively. Slightly lower ZT (3.65) at 1100 K was obtained within GGA for HfRuTe. Some trends in GGA–MBJGGA results among different temperature ranges are shown and discussed. The results obtained encourage further theoretical and experimental studies on half-Hesler tellurides.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
