Details

Autor(en) / Beteiligte

• Music, Denis
• Geyer, Richard W
• Bliem, Pascal
• Hans, Marcus
• Primetzhofer, Daniel

Titel

Vacancy filling effect in thermoelectric NbO

Ist Teil von

• Journal of physics. Condensed matter, 2015-03, Vol.27 (11), p.115501-115501

Ort / Verlag

England: IOP Publishing

Erscheinungsjahr

2015

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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 °C these electrically conductive oxynitrides exhibit the Seebeck coefficient of −70 µV K−1, which is the largest absolute value ever reported for these compounds.