New lead-freeIodoantimonatehalide semiconductor: Synthesis, Structural characterization, DFT calculations, Hirshfeld surface, Thermal behavior, vibrational and optical properties

Hybrid metal halides have captured broad interest in the lighting and display fields because of their unique electronic structures and splendid broadband emission properties. Organic chiral building blocks can control light, charge, and spin interconversion in hybrid crystalline semiconductors with metal-halide.Based on the chiral organic molecules( S )-1-phenylethylamine, we synthesized new chiral antimony halidewith zero-dimensional structure(( S )-C 8 H 12 N) 4 Sb 2 I 10. Atroom temperature, the title compound is crystallized in the monoclinic P2 1 with Z = 2 and the following unit cell dimensions: a = 12.69129 (15) Å, b = 14.96770 (15) Å, c = 13.91397 (16) Å, and β = 92.2735 (11)°.The crystal structure of this compound is composed of two crystallographically independent [Sb 2 I 10 ] 4- unit and four ( S )-1-phenylethylammonium per unit cell. The crystal packing is governed by N H....I hydrogen bonds.Intermolecular interactions seen in the grown single crystal are studied by Hirshfeld surface and 2-D fingerprint plot.In addition to study the weak interaction a visualized approach known as RDG has been carried out.The recorded infrared IR and Raman studies confirm vibrational modes for organic and inorganic groups at room temperature in the 500–4000 cm −1 and 50–4000 cm −1 frequency regions, respectively.The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP level employing a LANL2DZbasis set.The title compound reveals thermal stability up to 190 °C.The opticalabsorption measurement confirms the semiconductor nature with a band gap of around 3.74 eV. The frontier molecular orbital analysis HOMO-LUMOof molecule were studied.