Thermoelectric performance enhancement of SrTiO3 by Pr doping

Handle URI:
http://hdl.handle.net/10754/563210
Title:
Thermoelectric performance enhancement of SrTiO3 by Pr doping
Authors:
Kahaly, M. Upadhyay; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Journal of Materials Chemistry A
Issue Date:
2014
DOI:
10.1039/c3ta13947f
Type:
Article
ISSN:
20507488
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorKahaly, M. Upadhyayen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:38:13Zen
dc.date.available2015-08-03T11:38:13Zen
dc.date.issued2014en
dc.identifier.issn20507488en
dc.identifier.doi10.1039/c3ta13947fen
dc.identifier.urihttp://hdl.handle.net/10754/563210en
dc.description.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.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleThermoelectric performance enhancement of SrTiO3 by Pr dopingen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Materials Chemistry Aen
kaust.authorKahaly, M. Upadhyayen
kaust.authorSchwingenschlögl, Udoen
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