Optical investigations and theoretical simulation of organic-inorganic hybrid: TPA-CoCl4

The new hybrid single crystal having the general formula [N(C3H7)4]2CoCl4 named TPA-CoCl4 has been prepared. In this article, the structure of namely compound was described by X-ray powder diffraction (XRPD). At ambient temperature, the theoretical optical spectra of this compound were recorded. The...

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Bibliographic Details
Published in:Optical materials 2024-04, Vol.150, p.115251, Article 115251
Main Authors: Taktak, Olfa, Souissi, Hajer, Elhamdi, Imen, Oueslati, Abderrazek, Kammoun, Souha, Gargouri, Mohamed, Dhahri, Essebti
Format: Article
Language:English
Subjects:
Crystal field theory
Crystal structure
Dispersion parameters
Optical band-gap
Refractive index
TPA-CoCl4
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Summary:The new hybrid single crystal having the general formula [N(C3H7)4]2CoCl4 named TPA-CoCl4 has been prepared. In this article, the structure of namely compound was described by X-ray powder diffraction (XRPD). At ambient temperature, the theoretical optical spectra of this compound were recorded. The optical band gap and the Urbach energy were estimated at 4.2eV and 0.9 eV respectively. Several optical parameters were calculated in to evaluate the optoelectronic importance of this compound. Wemple-DiDomenico single oscillator approach was used to explain the sample's reactive index (n) dispersion. The observed absorption bands were assigned to transition of Co2+ (3 d7) ions using a theoretical simulation by a computer package developed in our laboratory and shows a correlation between theoretical and experimental energies. •The new hybrid single crystal, [N(C3H7)4]2CoCl4, was synthesized and characterized.•The X-ray powder diffraction (XRPD) analysis revealed the crystal structure.•Various optical properties, including skin depth, extinction coefficient, refractive index, and optical conductivity, were calculated and discussed.•The Wemple-DiDomenico single-oscillator method was employed to describe the dispersion of the refractive index.•Electronic transitions of Co2+ ions were identified using the Racah tensor algebra methods, leading to reliable Racah and crystal-field parameters.•Theoretical and experimental energy levels showed good agreement, confirming the Td site symmetry of Co2+ in the [CoCl4]2- tetrahedron.
ISSN:0925-3467
1873-1252
DOI:10.1016/j.optmat.2024.115251