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

Moussab Harb, Ahmed Ziani, Kazuhiro Takanabe

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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.
Original languageEnglish (US)
Pages (from-to)1115-1119
Number of pages5
Journalphysica status solidi (b)
Issue number6
StatePublished - Feb 3 2016

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