Critical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigation

Handle URI:
http://hdl.handle.net/10754/621696
Title:
Critical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigation
Authors:
Harb, Moussab ( 0000-0001-5540-9792 ) ; Ziani, Ahmed ( 0000-0001-7059-0999 ) ; Takanabe, Kazuhiro ( 0000-0001-5374-9451 )
Abstract:
The optoelectronic properties of β-SnWO4 are investigated in details using experiments on thin film generated by rapid quenching and the first-principles quantum calculations based on the density functional theory (DFT, including the perturbation approach DFPT) and employing the PBE and the range-separated hybrid exchange-correlation HSE06 functionals. The obtained bandgap, optical absorption coefficient, dielectric constant, and charge-carrier effective masses for β-SnWO4 exhibit data irreconcilable with the reported values: e.g., a large and direct bandgap of 4.30eV (UV-responsive), inconsistent with the values in the literature (visible-responsive). These properties obtained for β-SnWO4 are distinctive from those for α-SnWO4: an indirect bandgap of 1.52eV with higher charge mobilities. These data of intrinsic stoichiometric materials suggest that the literature reported nonstoichiometric materials where defects significantly influence the optoelectronic properties. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Citation:
Harb M, Ziani A, Takanabe K (2016) Critical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigation. physica status solidi (b) 253: 1115–1119. Available: http://dx.doi.org/10.1002/pssb.201552774.
Publisher:
Wiley-Blackwell
Journal:
physica status solidi (b)
Issue Date:
3-Feb-2016
DOI:
10.1002/pssb.201552774
Type:
Article
ISSN:
0370-1972
Sponsors:
This reported work is supported by King Abdullah University of Science and Technology (KAUST).
Additional Links:
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201552774/full
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorHarb, Moussaben
dc.contributor.authorZiani, Ahmeden
dc.contributor.authorTakanabe, Kazuhiroen
dc.date.accessioned2016-11-03T13:22:57Z-
dc.date.available2016-11-03T13:22:57Z-
dc.date.issued2016-02-03en
dc.identifier.citationHarb M, Ziani A, Takanabe K (2016) Critical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigation. physica status solidi (b) 253: 1115–1119. Available: http://dx.doi.org/10.1002/pssb.201552774.en
dc.identifier.issn0370-1972en
dc.identifier.doi10.1002/pssb.201552774en
dc.identifier.urihttp://hdl.handle.net/10754/621696-
dc.description.abstractThe optoelectronic properties of β-SnWO4 are investigated in details using experiments on thin film generated by rapid quenching and the first-principles quantum calculations based on the density functional theory (DFT, including the perturbation approach DFPT) and employing the PBE and the range-separated hybrid exchange-correlation HSE06 functionals. The obtained bandgap, optical absorption coefficient, dielectric constant, and charge-carrier effective masses for β-SnWO4 exhibit data irreconcilable with the reported values: e.g., a large and direct bandgap of 4.30eV (UV-responsive), inconsistent with the values in the literature (visible-responsive). These properties obtained for β-SnWO4 are distinctive from those for α-SnWO4: an indirect bandgap of 1.52eV with higher charge mobilities. These data of intrinsic stoichiometric materials suggest that the literature reported nonstoichiometric materials where defects significantly influence the optoelectronic properties. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.description.sponsorshipThis reported work is supported by King Abdullah University of Science and Technology (KAUST).en
dc.publisherWiley-Blackwellen
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/pssb.201552774/fullen
dc.subjectAbsorptionen
dc.subjectDielectric constanten
dc.subjectEffective massen
dc.subjectOptoelectronic propertiesen
dc.subjectSnWO4en
dc.titleCritical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigationen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalphysica status solidi (b)en
kaust.authorHarb, Moussaben
kaust.authorZiani, Ahmeden
kaust.authorTakanabe, Kazuhiroen
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