Crystal chemistry, DFT calculation and optical properties of the double perovskite stannate Sr2Sn0.8In0.8W0.4O6
Journal of Molecular Structure(2022)
摘要
•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
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关键词
TCO's,Strontium stannates,Double Perovskite,Rietveld refinement,DFT calculation
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