Crystal chemistry, DFT calculation and optical properties of the double perovskite stannate Sr2Sn0.8In0.8W0.4O6
JOURNAL OF MOLECULAR STRUCTURE, cilt.1259, 2022 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1259
- Basım Tarihi: 2022
- Doi Numarası: 10.1016/j.molstruc.2022.132716
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
- Anahtar Kelimeler: TCOs, Strontium stannates, Double Perovskite, Rietveld refinement, DFT calculation, BOND-LENGTH DISTRIBUTIONS, SHORT-RANGE STRUCTURE, STRUCTURAL-CHARACTERIZATION, PHASE-TRANSITIONS, OXIDES, TRANSPARENT
- Sivas Cumhuriyet Üniversitesi Adresli: Evet
Özet
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. (C) 2022 Elsevier B.V. All rights reserved.