Prospects for Engineering Thermoelectric Properties in La 1/3NbO 3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Demie Kepaptsoglou, Jakub Baran, F Azough, Dursun Ekren, Deepanshu Srivastava, Marco Molinari, Stephen C. Parker, Quentin Mathieu Ramasse, R Freer

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A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of A-site-deficient perovskite La 1/3NbO 3 ceramics. Crystallographic data from X-ray and electron diffraction confirmed that the room temperature structure is orthorhombic with Cmmm as a space group. Atomically resolved imaging and analysis showed that there are two distinct A sites: one is occupied with La and vacancies, and the second site is fully unoccupied. The diffuse superstructure reflections observed through diffraction techniques are shown to originate from La vacancy ordering. La 1/3NbO 3 ceramics sintered in air showed promising high-temperature thermoelectric properties with a high Seebeck coefficient of S 1 = -650 to -700 μV/K and a low and temperature-stable thermal conductivity of k = 2-2.2 W/m·K in the temperature range of 300-1000 K. First-principles electronic structure calculations are used to link the temperature dependence of the Seebeck coefficient measured experimentally to the evolution of the density of states with temperature and indicate possible avenues for further optimization through electron doping and control of the A-site occupancies. Moreover, lattice thermal conductivity calculations give insights into the dependence of the thermal conductivity on specific crystallographic directions of the material, which could be exploited via nanostructuring to create high-efficiency compound thermoelectrics.

Original languageEnglish
Pages (from-to)45-55
Number of pages11
JournalInorganic Chemistry
Issue number1
Early online date19 Dec 2017
Publication statusPublished - 2 Jan 2018

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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