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    Thermoelectric performance enhancement of SrTiO3 by Pr doping

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    Type
    Article
    Authors
    Kahaly, M. Upadhyay
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014
    Permanent link to this record
    http://hdl.handle.net/10754/563210
    
    Metadata
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    Abstract
    We 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.
    Citation
    Upadhyay Kahaly, M., & Schwingenschlögl, U. (2014). Thermoelectric performance enhancement of SrTiO3 by Pr doping. Journal of Materials Chemistry A, 2(27), 10379. doi:10.1039/c3ta13947f
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Journal of Materials Chemistry A
    DOI
    10.1039/c3ta13947f
    ae974a485f413a2113503eed53cd6c53
    10.1039/c3ta13947f
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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