Show simple item record

dc.contributor.authorNoureldine, Dalal
dc.contributor.authorLardhi, Sheikha F.
dc.contributor.authorZiani, Ahmed
dc.contributor.authorHarb, Moussab
dc.contributor.authorCavallo, Luigi
dc.contributor.authorTakanabe, Kazuhiro
dc.date.accessioned2015-12-21T06:19:08Z
dc.date.available2015-12-21T06:19:08Z
dc.date.issued2015
dc.identifier.citationCombined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate 2015, 3 (46):12032 J. Mater. Chem. C
dc.identifier.issn2050-7526
dc.identifier.issn2050-7534
dc.identifier.doi10.1039/C5TC03134F
dc.identifier.urihttp://hdl.handle.net/10754/584241
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.
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://xlink.rsc.org/?DOI=C5TC03134F
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/
dc.titleCombined experimental–theoretical study of the optoelectronic properties of non-stoichiometric pyrochlore bismuth titanate
dc.typeArticle
dc.contributor.departmentCatalysis for Energy Conversion (CatEC)
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Materials Chemistry C
dc.eprint.versionPublisher's Version/PDF
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personNoureldine, Dalal
kaust.personLardhi, Sheikha F.
kaust.personZiani, Ahmed
kaust.personHarb, Moussab
kaust.personCavallo, Luigi
kaust.personTakanabe, Kazuhiro
refterms.dateFOA2018-06-13T16:51:23Z


Files in this item

Thumbnail
Name:
c5tc03134f.pdf
Size:
2.446Mb
Format:
PDF
Description:
Main article
Thumbnail
Name:
c5tc03134f1.pdf
Size:
497.7Kb
Format:
PDF
Description:
Supplemental files

This item appears in the following Collection(s)

Show simple item record