Experimental and Theoretical Investigation of the Structural and Opto-electronic Properties of Fe-doped Lead-Free Cs2AgBiCl6 Double Perovskite - data

Lead-free double perovskites have emerged as stable and non-toxic and alternatives to Pb-halide perovskites. Herein, we report the synthesis of Fe-doped Cs₂AgBiCl₆ lead-free double perovskite with blue emission using an antisolvent method. The crystal structure, morphology, optical properties, band structure, and stability of Fe-doped double perovskites are investigated systematically. Formation of Fe-doped Cs₂AgBiCl₆ double perovskite is confirmed by x-ray diffraction (XRD) and x-ray photoelectron spectroscopy (XPS) analysis. XRD and thermo-gravimetric analysis (TGA) shows that the Cs₂AgBiCl₆ double perovskite has high structural and thermal stability, respectively. The Fe-doped Cs₂AgBiCl₆ double perovskite shows a strong absorption at 380 nm. It extends up to 700 nm, suggesting that sub-bandgap states transition may originate from the surface defect of the doped perovskite material. The radiative kinetics of the crystals was studied using the time-correlated single-photon counting (TCSPC) technique. Lattice parameters and band gap value Fe-doped Cs₂AgBiCl₆ double perovskites predicted by the density functional theory (DFT) calculations are confirmed by XRD and UV-Visible spectroscopy analysis. Time-dependent photo-response characteristics for Fe-doped Cs₂AgBiCl₆ double perovskite show fast response and recovery time of charge carriers.

Data underpinning the work are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 11 datasheets named according to Figure numbers in the manuscript. The data for XRD, thermo-gravimetric analysis (TGA), XPS spectra, UV-Visible absorption spectra, Photoluminescence (PL) spectra, Time-resolved PL decays, Current density-voltage (J-V) curves, Time-dependent current response, VASP optimized structures, CONTCAR-pure-Cs2AgBiCI6, DFT-Band-structure, and DFT-density of states (DOS) of undoped and Fe-doped Cs2AgBiCl6 double perovskite. Supplementary data contains the XPS spectra for pristine and Fe-doped Cs2AgBiCl6 double perovskite, and Plot of Urbach energy.

Research results based upon these data are published at 10.1002/chem.202004902