Electronic structure engineering of SrTiO3 via rhodium doping: A DFT study

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dc.contributor.authorShenoy, U.S.
dc.contributor.authorBhat, D.K.
dc.date.accessioned2026-02-05T09:27:45Z
dc.date.issued2021
dc.description.abstractSrTiO<inf>3</inf>, with a highly tunable electronic structure has been recently studied for its thermoelectric (TE) properties. Although originally believed to be a poor TE material, doped SrTiO<inf>3</inf> has shown considerable improvement in its TE properties. Herein, we study the electronic structure modifications in Rh doped SrTiO<inf>3</inf> by varying the dopant site by using first principles density functional theory calculations. Rh acts as a resonant dopant in SrTiO<inf>3</inf> by distorting the density of states near the Fermi level. Transport property calculations predict Rh doped SrTiO<inf>3</inf> to be a potential TE material. The results reveal both p- and n-type TE material could be developed by devising synthetic technique to direct Rh towards Ti or Sr site, respectively. © 2020 Elsevier Ltd
dc.identifier.citationJournal of Physics and Chemistry of Solids, 2021, 148, , pp. -
dc.identifier.issn223697
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2020.109708
dc.identifier.urihttps://idr.nitk.ac.in/handle/123456789/23523
dc.publisherElsevier Ltd
dc.subjectCalculations
dc.subjectDensity functional theory
dc.subjectElectronic structure
dc.subjectStrontium titanates
dc.subjectDensity of state
dc.subjectDFT study
dc.subjectFirst-principles density functional theory
dc.subjectP and n types
dc.subjectStructure engineering
dc.subjectStructure modification
dc.subjectSynthetic techniques
dc.subjectThermoelectric
dc.subjectTitanium compounds
dc.titleElectronic structure engineering of SrTiO3 via rhodium doping: A DFT study

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