Electronic structure engineering of SrTiO3 via rhodium doping: A DFT study
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Date
2021
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Publisher
Elsevier Ltd
Abstract
SrTiO<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
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Keywords
Calculations, Density functional theory, Electronic structure, Strontium titanates, Density of state, DFT study, First-principles density functional theory, P and n types, Structure engineering, Structure modification, Synthetic techniques, Thermoelectric, Titanium compounds
Citation
Journal of Physics and Chemistry of Solids, 2021, 148, , pp. -