Local environments and transport properties of heavily doped strontium barium niobates Sr0.5Ba0.5Nb2O6

Abstract

Undoped as well as K-doped (40%), Y-doped (40%), Zr-doped (10%), and Mo-doped (12.5%) strontium barium niobate Sr0.5Ba0.5Nb2O6 (SBN50) materials have been investigated to explore the effect of heavy doping on the structural and functional properties (thermo-power, thermal and electrical conductivities) both in the as prepared (oxidized) and reduced states. For all materials, the EXAFS spectra at the Nb – K edge can be consistently analyzed with the same model of six shells around the Nb sites. Doping mostly gives a simple size effect on the structural parameters, but doping on the Nb sites weakens the Nb–O bond regardless of dopant size and charge. Shell sizes and Debye–Waller factors are almost unaffected by temperature and oxidation state, and the disorder is of static nature. The functional effects of heavy doping do not agree with a simple model of hole or electron injection by aliovalent substitutions on a large band gap semiconductor. With respect to the undoped samples, doping with Mo depresses the thermal conductivity by ~ 30%, Y doping enhances the electrical conductivity by an order of magnitude, while Zr doping increases the Seebeck coefficient by a factor of 2–3. Globally, the ZT efficiency factor of the K-, Y-, and Zr-doped samples is enhanced at least by one order of magnitude with respect to the undoped or Mo-doped materials.