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

Abstract

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.