Prediction of high thermoelectric potential in AMN2 layered nitrides: Electronic structure, phonons, and anharmonic effects

Rabih Al Rahal Al Orabi, Esther Orisakwe, Daehyun Wee, Bruno Fontaine, Régis Gautier, Jean François Halet, Marco Fornari

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Band structures, electronic transport coefficients, harmonic and anharmonic vibrational properties of novel layered nitrides have been studied to evaluate the potential for thermoelectric applications. Using first principles theoretical methods we predict that AMN2 compounds with A = Ca, Sr, and Ba, and M = Ti, Zr, Hf may exhibit Seebeck coefficients in excess of 150 μV K-1 and good electrical conductivities. The phonon dispersions indicate the presence of low lying optic modes that can lead to low thermal conductivity. The analysis of the mode resolved Grüneisen parameter points to large anharmonicity. In addition, we show that the A-site substitution controls the degeneracies at the top of the valence band and the anisotropy of the Seebeck tensors.

Original languageEnglish
Pages (from-to)9945-9954
Number of pages10
JournalJournal of Materials Chemistry A
Volume3
Issue number18
DOIs
StatePublished - May 14 2015

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