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Experimental and Theoretical Investigation of the Structural and Opto-electronic Properties of Fe-Doped Lead-Free Cs₂ AgBiCl₆ Double Perovskite.

ABSTRACT: Lead-free double perovskites have emerged as stable and non-toxic alternatives to Pb-halide perovskites. Herein, the synthesis of Fe-doped Cs₂ AgBiCl₆ lead-free double perovskites are reported that display blue emission using an antisolvent method. The crystal structure, morphology, optical properties, band structure, and stability of the Fe-doped double perovskites were investigated systematically. Formation of the Fe-doped Cs₂ AgBiCl₆ 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 Cs₂ AgBiCl₆ double perovskite has high structural and thermal stability, respectively. Field emission scanning electron microscopy (FE-SEM) analysis revealed the formation of dipyramidal shape Cs₂ AgBiCl₆ crystals. Furthermore, energy-dispersive X-ray spectroscopy (EDS) mapping shows the overlapping of Cs, Bi, Ag, Fe, and Cl elements and homogenous incorporation of Fe in Cs₂ AgBiCl₆ double perovskite. The Fe-doped Cs₂ AgBiCl₆ double perovskite shows a strong absorption at 380 nm. It extends up to 700 nm, suggesting that sub-band gap 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 of the Fe-doped Cs₂ AgBiCl₆ double perovskites predicted by the density functional theory (DFT) calculations are confirmed by XRD and UV/Visible spectroscopy analysis. Time-dependent photo-response characteristics of the Fe-doped Cs₂ AgBiCl₆ double perovskite show fast response and recovery time of charge carriers. We believe that the successful incorporation of Fe in lead-free, environmentally friendly Cs₂ AgBiCl₆ double perovskite can open a new class of doped double perovskites with significant potential optoelectronics devices fabrication and photocatalytic applications.

SUBMITTER: Thawarkar S

PROVIDER: S-EPMC8252727 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The electronic structure relevant to low spin (LS)?high spin (HS) transitions in Fe(II) coordination compounds with a FeN6 core are studied. The selected [Fe(tz)6]2+ (1) (tz = 1H-tetrazole), [Fe(bipy)3]2+ (2) (bipy = 2,2'-bipyridine), and [Fe(terpy)2]2+ (3) (terpy = 2,2':6',2?-terpyridine) complexes have been actively studied experimentally, and with their respective mono-, bi-, and tridentate ligands, they constitute a comprehensive set for theoretical case studies. The methods in this work include density functional theory (DFT), time-dependent DFT (TD-DFT), and multiconfigurational second order perturbation theory (CASPT2). We determine the structural parameters as well as the energy splitting of the LS-HS states (?EHL) applying the above methods and comparing their performance. We also determine the potential energy curves representing the ground and low-energy excited singlet, triplet, and quintet d6 states along the mode(s) that connect the LS and HS states. The results indicate that while DFT is well suited for the prediction of structural parameters, an accurate multiconfigurational approach is essential for the quantitative determination of ?EHL. In addition, a good qualitative agreement is found between the TD-DFT and CASPT2 potential energy curves. Although the TD-DFT results might differ in some respect (in our case, we found a discrepancy at the triplet states), our results suggest that this approach, with due care, is very promising as an alternative for the very expensive CASPT2 method. Finally, the two-dimensional (2D) potential energy surfaces above the plane spanned by the two relevant configuration coordinates in [Fe(terpy)2]2+ were computed at both the DFT and CASPT2 levels. These 2D surfaces indicate that the singlet-triplet and triplet-quintet states are separated along different coordinates, i.e., different vibration modes. Our results confirm that in contrast to the case of complexes with mono- and bidentate ligands, the singlet-quintet transitions in [Fe(terpy)2]2+ cannot be described using a single configuration coordinate.

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Experimental and Theoretical Investigation of the Structural and Opto-electronic Properties of Fe-Doped Lead-Free Cs₂ AgBiCl₆ Double Perovskite.

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Experimental and Theoretical Investigation of the Structural and Opto-electronic Properties of Fe-Doped Lead-Free Cs2 AgBiCl6 Double Perovskite.

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Experimental and Theoretical Investigation of the Structural and Opto-electronic Properties of Fe-Doped Lead-Free Cs₂ AgBiCl₆ Double Perovskite.