Critical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigation
KAUST DepartmentCatalysis for Energy Conversion (CatEC)
Chemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2016-02-03
Print Publication Date2016-06
Permanent link to this recordhttp://hdl.handle.net/10754/621696
MetadataShow full item record
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.
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.
SponsorsThis reported work is supported by King Abdullah University of Science and Technology (KAUST).
Journalphysica status solidi (b)