Combined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate

Handle URI:
http://hdl.handle.net/10754/584241
Title:
Combined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate
Authors:
Noureldine, Dalal ( 0000-0002-8230-9903 ) ; Lardhi, Sheikha F. ( 0000-0001-9061-8397 ) ; Ziani, Ahmed ( 0000-0001-7059-0999 ) ; Harb, Moussab ( 0000-0001-5540-9792 ) ; Cavallo, Luigi ( 0000-0002-1398-338X ) ; Takanabe, Kazuhiro ( 0000-0001-5374-9451 )
Abstract:
A combination of experimental and computational methods was applied to investigate the crystal structure and optoelectronic properties of the non-stoichiometric pyrochlore Bi2−xTi2O7−1.5x. The detailed experimental protocol for both powder and thin-film material synthesis revealed that a non-stoichiometric Bi2−xTi2O7−1.5x structure with an x value of ∼0.25 is the primary product, consistent with the thermodynamic stability of the defect-containing structure computed using density functional theory (DFT). The approach of density functional perturbation theory (DFPT) was used along with the standard GGA PBE functional and the screened Coulomb hybrid HSE06 functional, including spin–orbit coupling, to investigate the electronic structure, the effective electron and hole masses, the dielectric constant, and the absorption coefficient. The calculated values for these properties are in excellent agreement with the measured values, corroborating the overall analysis. This study indicates potential applications of bismuth titanate as a wide-bandgap material, e.g., as a substitute for TiO2 in dye-sensitized solar cells and UV-light-driven photocatalysis.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Citation:
Combined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate 2015, 3 (46):12032 J. Mater. Chem. C
Publisher:
Royal Society of Chemistry (RSC)
Journal:
J. Mater. Chem. C
Issue Date:
27-Oct-2015
DOI:
10.1039/C5TC03134F
Type:
Article
ISSN:
2050-7526; 2050-7534
Additional Links:
http://xlink.rsc.org/?DOI=C5TC03134F
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorNoureldine, Dalalen
dc.contributor.authorLardhi, Sheikha F.en
dc.contributor.authorZiani, Ahmeden
dc.contributor.authorHarb, Moussaben
dc.contributor.authorCavallo, Luigien
dc.contributor.authorTakanabe, Kazuhiroen
dc.date.accessioned2015-12-21T06:19:08Zen
dc.date.available2015-12-21T06:19:08Zen
dc.date.issued2015-10-27en
dc.identifier.citationCombined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate 2015, 3 (46):12032 J. Mater. Chem. Cen
dc.identifier.issn2050-7526en
dc.identifier.issn2050-7534en
dc.identifier.doi10.1039/C5TC03134Fen
dc.identifier.urihttp://hdl.handle.net/10754/584241en
dc.description.abstractA combination of experimental and computational methods was applied to investigate the crystal structure and optoelectronic properties of the non-stoichiometric pyrochlore Bi2−xTi2O7−1.5x. The detailed experimental protocol for both powder and thin-film material synthesis revealed that a non-stoichiometric Bi2−xTi2O7−1.5x structure with an x value of ∼0.25 is the primary product, consistent with the thermodynamic stability of the defect-containing structure computed using density functional theory (DFT). The approach of density functional perturbation theory (DFPT) was used along with the standard GGA PBE functional and the screened Coulomb hybrid HSE06 functional, including spin–orbit coupling, to investigate the electronic structure, the effective electron and hole masses, the dielectric constant, and the absorption coefficient. The calculated values for these properties are in excellent agreement with the measured values, corroborating the overall analysis. This study indicates potential applications of bismuth titanate as a wide-bandgap material, e.g., as a substitute for TiO2 in dye-sensitized solar cells and UV-light-driven photocatalysis.en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://xlink.rsc.org/?DOI=C5TC03134Fen
dc.rightsArchived with thanks to J. Mater. Chem. C. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. http://creativecommons.org/licenses/by-nc/3.0/en
dc.titleCombined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanateen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalJ. Mater. Chem. Cen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorNoureldine, Dalalen
kaust.authorLardhi, Sheikha F.en
kaust.authorZiani, Ahmeden
kaust.authorHarb, Moussaben
kaust.authorCavallo, Luigien
kaust.authorTakanabe, Kazuhiroen
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