Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties

Handle URI:
http://hdl.handle.net/10754/625512
Title:
Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties
Authors:
Baqais, Amal Ali Abdulallh; Curutchet, Antton; Ziani, Ahmed ( 0000-0001-7059-0999 ) ; Ait Ahsaine, Hassan; Sautet, Philippe; Takanabe, Kazuhiro ( 0000-0001-5374-9451 ) ; Le Bahers, Tangui
Abstract:
Single-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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Citation:
baqais 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.
Publisher:
American Chemical Society (ACS)
Journal:
Chemistry of Materials
Issue Date:
18-Sep-2017
DOI:
10.1021/acs.chemmater.7b02664
Type:
Article
ISSN:
0897-4756; 1520-5002
Sponsors:
AC and TLB acknowledge the PSMN computation center for providing calculation resources.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b02664
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorBaqais, Amal Ali Abdulallhen
dc.contributor.authorCurutchet, Anttonen
dc.contributor.authorZiani, Ahmeden
dc.contributor.authorAit Ahsaine, Hassanen
dc.contributor.authorSautet, Philippeen
dc.contributor.authorTakanabe, Kazuhiroen
dc.contributor.authorLe Bahers, Tanguien
dc.date.accessioned2017-10-01T05:07:26Z-
dc.date.available2017-10-01T05:07:26Z-
dc.date.issued2017-09-18en
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.en
dc.identifier.issn0897-4756en
dc.identifier.issn1520-5002en
dc.identifier.doi10.1021/acs.chemmater.7b02664en
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.en
dc.description.sponsorshipAC and TLB acknowledge the PSMN computation center for providing calculation resources.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b02664en
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.en
dc.titleBismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Propertiesen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalChemistry of Materialsen
dc.eprint.versionPost-printen
dc.contributor.institutionPrincess Nourah bint Abdulrahman University (PNU), College of Sciences, Department of Chemistry, Riyadh, 11671, Saudi Arabia.en
dc.contributor.institutionUniv Lyon, ENS de Lyon, CNRS, Université Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182, F-69342, Lyon, France.en
dc.contributor.institutionDepartment of Chemistry and Biochemistry, University of California Los Angeles, Los Angeles, CA 90095, United Statesen
dc.contributor.institutionDepartment of Chemical and Biomolecular Engineering, University of California Los Angeles (UCLA), Los Angeles, CA 90095, United States.en
kaust.authorBaqais, Amal Ali Abdulallhen
kaust.authorZiani, Ahmeden
kaust.authorAit Ahsaine, Hassanen
kaust.authorTakanabe, Kazuhiroen
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