Critical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigation
Type
ArticleAuthors
Harb, MoussabZiani, Ahmed
Takanabe, Kazuhiro
KAUST Department
Catalysis for Energy Conversion (CatEC)Chemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date
2016-02-03Print Publication Date
2016-06Date
2016-02-03Abstract
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.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.Acknowledgements
This reported work is supported by King Abdullah University of Science and Technology (KAUST).Publisher
WileyJournal
physica status solidi (b)DOI
10.1002/pssb.20155277410.1002/pssb.201670536