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Issue 18, 2015
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Prediction of high thermoelectric potential in AMN2 layered nitrides: electronic structure, phonons, and anharmonic effects

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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.

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

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The article was received on 22 Jan 2015, accepted on 30 Mar 2015 and first published on 31 Mar 2015


Article type: Paper
DOI: 10.1039/C5TA00546A
Author version available: Download Author version (PDF)
Citation: J. Mater. Chem. A, 2015,3, 9945-9954
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    Prediction of high thermoelectric potential in AMN2 layered nitrides: electronic structure, phonons, and anharmonic effects

    R. Al Rahal Al Orabi, E. Orisakwe, D. Wee, B. Fontaine, R. Gautier, J. Halet and M. Fornari, J. Mater. Chem. A, 2015, 3, 9945
    DOI: 10.1039/C5TA00546A

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