KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractWe investigate Pr doping at the Sr site as a possible route to enhance the thermoelectric behavior of SrTiO3-based materials, using first principles calculations in full-potential density functional theory. The effects of the Pr dopant on the local electronic structure and resulting transport properties are compared to common Nb doping. We demonstrate a substantial enhancement of the thermoelectric figure of merit and develop an explanation for the positive effects, which opens new ways for materials optimization by substitutional doping at the perovskite B site. © 2014 the Partner Organisations.
PublisherRoyal Society of Chemistry (RSC)
JournalJournal of Materials Chemistry A