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Tetragonal Cs1.17In0.81Cl3: A Charge-Ordered Indium Halide Perovskite Derivative
- Source :
- Chemistry of materials
- Publication Year :
- 2019
- Publisher :
- American Chemical Society (ACS), 2019.
-
Abstract
- Polycrystalline samples of Cs1.17In0.81Cl3 were prepared by annealing a mixture of CsCl, InCl, and InCl3, stoichiometric for the targeted CsInCl3. Synchrotron powder X-ray diffraction refinement and chemical analysis by energy dispersive X-ray indicated that Cs1.17In0.81Cl3, a tetragonal distorted perovskite derivative (I4/m), is the thermodynamically stable product. The refined unit cell parameters and space group were confirmed by electron diffraction. In the tetragonal structure, In+ and In3+ are located in four different crystallographic sites, consistent with their corresponding bond lengths. In1, In2, and In3 are octahedrally coordinated, whereas In4 is at the center of a pentagonal bipyramid of Cl because of the noncooperative octahedral tilting of In4Cl6. The charged-ordered In+ and In3+ were also confirmed by X-ray absorption and Raman spectroscopy. Cs1.17In0.81Cl3 is the first example of an inorganic halide double perovskite derivative with charged-ordered In+ and In3+. Band structure and optical conductivity calculations were carried out with both generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) approach; the GGA calculations estimated the band gap and optical band gap to be 2.27 eV and 2.4 eV, respectively. The large and indirect band gap suggests that Cs1.17In0.81Cl3 is not a good candidate for photovoltaic application.
- Subjects :
- Diffraction
Materials science
Annealing (metallurgy)
Physics
General Chemical Engineering
chemistry.chemical_element
Halide
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Synchrotron
0104 chemical sciences
law.invention
Chemistry
Tetragonal crystal system
Crystallography
chemistry
law
Materials Chemistry
Crystallite
0210 nano-technology
Indium
Stoichiometry
Subjects
Details
- ISSN :
- 15205002 and 08974756
- Volume :
- 31
- Database :
- OpenAIRE
- Journal :
- Chemistry of Materials
- Accession number :
- edsair.doi.dedup.....716fe491fa5df6a2e16590681f5d138a