Tris(2-hydroxyethyl(Methyl)amino-dithiocarbamato)Indium(III): Structural Characterization, Optical Properties, and Thermal Stability Study for Optoelectronic Application

Indium(III) complex of N-methyl-N-ethanol dithiocarbamato ligand has been synthesized and characterized by single crystal X-ray diffraction technique. The analysis reveals an aesthetically supramolecular layer that sits between adjacent molecules, resulting in indium atoms arranged as regular hexagons, like beehives. Several intermolecular interactions within the crystal were quantified using Hirshfeld surface analysis, which demonstrates H center dot center dot center dot H contacts as the most common type of interaction. Energy frameworks were constructed by using various intermolecular interaction energies to probe the stability and nature of the dominant energy in the complex. The growth morphology of the crystal was calculated using Dreiding forcefield and it shows that the morphologically dominant growth surfaces in vacuum are (0 0 2), (1 0 -1), (1 0 1), (0 1 1) and (1 1 0), respectively. The electronic structure and optical properties of the complex were explored using the Density Functional Theory (DFT), confirming it as a direct bandgap semiconductor with a predicted bandgap of 3.072 eV. The experimental optical gap is 3.38 eV. Optical anisotropic features of the complex, aligning with its monoclinic structure, were identified via analysis of the dielectric function across the [100], [010], and [001] crystallographic directions. The dielectric function's imaginary part was connected to electronic transitions, indicating at least five distinct interbond transitions, with the first one within the visible range. The refractive index, extinction coefficient, absorption coefficient, and reflectivity were evaluated, indicating low absorption in the visible spectrum and reflection in the 0-16 eV range. Consequently, the complex presents promising potential for photovoltaic applications.