Crystal chemistry, DFT calculation and optical properties of the double perovskite stannate Sr2Sn0.8In0.8W0.4O6

Belgacem B., Maslov M. M., KAYA S., Ali I. H., Ben Hassen R.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1259, 2022 (SCI-Expanded) identifier identifier

  • 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.