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Prediction of high thermoelectric potential in AMN<inf>2</inf> layered nitrides: Electronic structure, phonons, and anharmonic effects

Title
Prediction of high thermoelectric potential in AMN<inf>2</inf> layered nitrides: Electronic structure, phonons, and anharmonic effects
Authors
Al Orabi R.A.R.Orisakwe E.Wee D.Fontaine B.Gautier R.Halet J.-F.Fornari M.
Ewha Authors
위대현
SCOPUS Author ID
위대현scopus
Issue Date
2015
Journal Title
Journal of Materials Chemistry A
ISSN
2050-7488JCR Link
Citation
vol. 3, no. 18, pp. 9945 - 9954
Publisher
Royal Society of Chemistry
Indexed
SCI; SCIE; SCOPUS WOS scopus
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 AMN<inf>2</inf> 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. © The Royal Society of Chemistry 2015.
DOI
10.1039/c5ta00546a
Appears in Collections:
엘텍공과대학 > 환경공학전공 > Journal papers
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