Enhanced carrier density in Nb-doped SrTiO3 thermoelectrics | Zendy

K. Özdoğan | Zendy; Mousumi Upadhyay Kahaly | Zendy; S. R. Sarath Kumar | Zendy; Husam N. Alshareef | Zendy; Udo Schwingenschlögl | Zendy

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Enhanced carrier density in Nb-doped SrTiO3 thermoelectrics

Author(s) -

K. Özdoğan,

Mousumi Upadhyay Kahaly,

S. R. Sarath Kumar,

Husam N. Alshareef,

Udo Schwingenschlögl

Publication year - 2012

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.3692057

Subject(s) - seebeck coefficient , materials science , doping , density functional theory , thermoelectric effect , condensed matter physics , thermoelectric materials , ab initio quantum chemistry methods , charge carrier density , epitaxy , ab initio , power density , optoelectronics , nanotechnology , chemistry , computational chemistry , thermodynamics , power (physics) , physics , organic chemistry , layer (electronics) , molecule

We study epitaxial SrTiO3 interfaced with Nb-doped SrTi1-x Nb x O3 (x = 0, 0.125, 0.25, 0.375, and 0.5) by full-potential density functional theory. From the electronic band structures obtained by our ab-initio calculations we determine the dependence of the induced metallicity on the Nb concentration. We obtain a monotonous increase of the carrier density with the Nb concentration. The results are confirmed by experiments for SrTi0.88Nb0.12O3 and SrTi0.8Nb0.2O3, demonstrating the predictive power and limitations of our theoretical approach. We also show that the Seebeck coefficient decreases monotonously with increasing temperature

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