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Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5571-0814
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Institute Eisenforsch GmbH, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-1785-0864
2018 (English)In: Journal of Materials Science, ISSN 0022-2461, E-ISSN 1573-4803, Vol. 53, no 6, p. 4294-4305Article in journal (Refereed) Published
Abstract [en]

Scandium nitride has recently gained interest as a prospective compound for thermoelectric applications due to its high Seebeck coefficient. However, ScN also has a relatively high thermal conductivity, which limits its thermoelectric efficiency and figure of merit (zT). These properties motivate a search for other semiconductor materials that share the electronic structure features of ScN, but which have a lower thermal conductivity. Thus, the focus of our study is to predict the existence and stability of such materials among inherently layered equivalent ternaries that incorporate heavier atoms for enhanced phonon scattering and to calculate their thermoelectric properties. Using density functional theory calculations, the phase stability of TiMgN2, ZrMgN2 and HfMgN2 compounds has been calculated. From the computationally predicted phase diagrams for these materials, we conclude that all three compounds are stable in these stoichiometries. The stable compounds may have one of two competing crystal structures: a monoclinic structure (LiUN2 prototype) or a trigonal superstructure (NaCrS2 prototype; RmH). The band structure for the two competing structures for each ternary is also calculated and predicts semiconducting behavior for all three compounds in the NaCrS2 crystal structure with an indirect band gap and semiconducting behavior for ZrMgN2 and HfMgN2 in the monoclinic crystal structure with a direct band gap. Seebeck coefficient and power factors are also predicted, showing that all three compounds in both the NaCrS2 and the LiUN2 structures have large Seebeck coefficients. The predicted stability of these compounds suggests that they can be synthesized by, e.g., physical vapor deposition.

Place, publisher, year, edition, pages
SPRINGER , 2018. Vol. 53, no 6, p. 4294-4305
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-144130DOI: 10.1007/s10853-017-1849-0ISI: 000418294200030OAI: oai:DiVA.org:liu-144130DiVA, id: diva2:1172548
Note

Funding Agencies|European Research Council under the European Communitys Seventh Framework Programme (FP)/ERC [335383]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 5 and 6 programs; Knut and Alice Wallenberg foundation through the Academy Fellow program; Swedish Research Council (VR) [621-2012-4430, 2016-03365]; Swedish Research Council (VR) through International Career Grant [330-2014-6336]; Marie Sklodowska Curie Actions, Cofund [INCA 600398]; VR Grant [2016-04810]; Swedish e-Science Research Centre (SeRC)

Available from: 2018-01-10 Created: 2018-01-10 Last updated: 2018-02-12

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