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Vacancy filling effect in thermoelectric NbO
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2015 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 11, 115501Article in journal (Refereed) Published
Abstract [en]

Using density functional theory, we have systematically explored the 1a and 1b vacancy filling in NbO (space group Pm-3m) with Nb and N, respectively, to design compounds with large Seebeck coefficients. The most dominating effect was identified for filling of 1b Wyckoff sites with N giving rise to a fivefold increase in the Seebeck coefficient. This may be understood based on the electronic structure. Nb d-nonmetal p hybridization induces quantum confinement and hence enables the enhancement of the Seebeck coefficient. This was validated by measuring the Seebeck coefficient of reactively sputtered thin films. At 800 degrees C these electrically conductive oxynitrides exhibit the Seebeck coefficient of -70 mu V K-1, which is the largest absolute value ever reported for these compounds.

Place, publisher, year, edition, pages
2015. Vol. 27, no 11, 115501
Keyword [en]
oxynitrides, thermoelectric properties, density functional theory
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-251416DOI: 10.1088/0953-8984/27/11/115501ISI: 000350749000009PubMedID: 25730353OAI: oai:DiVA.org:uu-251416DiVA: diva2:807441
Available from: 2015-04-23 Created: 2015-04-17 Last updated: 2017-12-04Bibliographically approved

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Primetzhofer, Daniel

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