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dc.contributor.authorBaqais, Amal Ali Abdulallh
dc.contributor.authorCurutchet, Antton
dc.contributor.authorZiani, Ahmed
dc.contributor.authorAit Ahsaine, Hassan
dc.contributor.authorSautet, Philippe
dc.contributor.authorTakanabe, Kazuhiro
dc.contributor.authorLe Bahers, Tangui
dc.date.accessioned2017-10-01T05:07:26Z
dc.date.available2017-10-01T05:07:26Z
dc.date.issued2017-09-18
dc.identifier.citationbaqais amal, Curutchet A, Ziani A, Ait ahsaine Hassan, Sautet P, et al. (2017) Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties. Chemistry of Materials. Available: http://dx.doi.org/10.1021/acs.chemmater.7b02664.
dc.identifier.issn0897-4756
dc.identifier.issn1520-5002
dc.identifier.doi10.1021/acs.chemmater.7b02664
dc.identifier.urihttp://hdl.handle.net/10754/625512
dc.description.abstractSingle-phase bismuth silver oxysulfide, BiAgOS, was prepared by a hydrothermal method. Its structural, morphological and optoelectronic properties were investigated and compared with bismuth copper oxysulfide (BiCuOS). Rietveld refinement of the powder X-ray diffraction (XRD) measurements revealed that the BiAgOS and BiCuOS crystals have the same structure as ZrSiCuAs: the tetragonal space group P4/nmm. X-ray photoelectron spectroscopy (XPS) analyses confirmed that the BiAgOS has a high purity, in contrast with BiCuOS, which tends to have Cu vacancies. The Ag has a monovalent oxidation state, whereas Cu is present in the oxidation states of +1 and +2 in the BiCuOS system. Combined with experimental measurements, density functional theory calculations employing the range-separated hybrid HSE06 exchange-correlation functional with spin-orbit coupling quantitatively elucidated photophysical properties such as ab-sorption coefficients, effective masses and dielectric constants. BiCuOS and BiAgOS were found to have indirect bandgaps of 1.1 and 1.5 eV, respectively. Both possess high dielectric constants and low electron and hole effective masses. Therefore, these materials are expected to have high exciton dissociation capabilities and excellent carrier diffusion properties. This study reveals that BiAgOS is a promising candidate for photoconversion applications.
dc.description.sponsorshipAC and TLB acknowledge the PSMN computation center for providing calculation resources.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b02664
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b02664.
dc.titleBismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties
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.journalChemistry of Materials
dc.eprint.versionPost-print
dc.contributor.institutionPrincess Nourah bint Abdulrahman University (PNU), College of Sciences, Department of Chemistry, Riyadh, 11671, Saudi Arabia.
dc.contributor.institutionUniv Lyon, ENS de Lyon, CNRS, Université Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182, F-69342, Lyon, France.
dc.contributor.institutionDepartment of Chemistry and Biochemistry, University of California Los Angeles, Los Angeles, CA 90095, United States
dc.contributor.institutionDepartment of Chemical and Biomolecular Engineering, University of California Los Angeles (UCLA), Los Angeles, CA 90095, United States.
kaust.personBaqais, Amal Ali Abdulallh
kaust.personZiani, Ahmed
kaust.personAit Ahsaine, Hassan
kaust.personTakanabe, Kazuhiro
refterms.dateFOA2018-09-18T00:00:00Z


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