Abstract
•Combination of µ and τ factors predicts the formability of double perovskite Sr2Sn0.8In0.8W0.4O6•DFT calculations predict that it should be assigned to the class of semimetals•Co-substitution of In3+ and W6+ at the Sn4+ site do not experimentally affect gap of SrSnO3•Conduction band of Sr2Sn0.8In0.8W0.4O6 is not dominated by contributions of the W 5d-like•Presence of carbonates and water molecules due to moisture-swing sorption
Sr2Sn0.8In0.8W0.4O6 double perovskite powder was, first, prepared following an experimental study on the effects of substitutions of In and W in the high transparent strontium stannate SrSnO3 (SSO). The high temperature solid state reaction method was adopted for the preparation of the desired phase. Further, the W and In substitution's effects on the variation of the electronic structure was investigated theoretically by density functional theory (DFT) calculations. Rietveld's refinement of the X-ray diffraction pattern announces a tetragonal symmetry of the crystal lattice (I4/m), characterized by a reduction in octahedral inclinations due to double substitution. IR absorption spectroscopy announced the presence of carbonates and water molecules due to moisture-swing sorption and confirmed by TG analysis. The optical properties studied by UV-Vis spectroscopy have shown that the material is transparent in the visible region of the spectrum. A band gap of 3.46 eV was calculated using Tauc plot, indicating a possible semiconducting behavior.
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