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  Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds

Gharavi, M., Armiento, R., Alling, B., & Eklund, P. (2018). Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds. Journal of Materials Science: Materials in Electronics, 53(6), 4294-4305. doi:10.1007/s10853-017-1849-0.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E7E8-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E7EA-3
Genre: Journal Article


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Gharavi, Mohammad1, Author              
Armiento, Rickard2, Author              
Alling, Björn3, 4, Author              
Eklund, Per5, Author              
1Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
2Theory and Modelling Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
3Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
4Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
5Department of Physics Chemistry, and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              


Free keywords: Chromium compounds; Crystal structure; Density functional theory; Electronic structure; Energy gap; Hafnium compounds; Lithium compounds; Magnesium compounds; Phase stability; Physical vapor deposition; Scandium compounds; Seebeck coefficient; Semiconductor materials; Sodium compounds; Stability; Thermal conductivity; Titanium compounds, Existence and stability; High thermal conductivity; Monoclinic crystal structure; Monoclinic structures; Semiconducting behavior; Thermoelectric application; Thermoelectric efficiency; Thermoelectric properties, Zirconium compounds
 Abstract: 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; R3 ¯ mH). 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. © 2017, The Author(s).


Language(s): eng - English
 Dates: 2018-03-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1007/s10853-017-1849-0
BibTex Citekey: Gharavi20184294
 Degree: -



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Title: Journal of Materials Science: Materials in Electronics
  Other : J. Mater. Sci. - Mater. El.
Source Genre: Journal
Publ. Info: London : Chapman and Hall
Pages: - Volume / Issue: 53 (6) Sequence Number: - Start / End Page: 4294 - 4305 Identifier: ISSN: 0957-4522
CoNE: /journals/resource/954925577043