A zero dimensional hybrid organic-inorganic perovskite ZnCl4 based: Synthesis, crystal structure, UV-vis, and electronic properties

A low dimensional hybrid perovskite-like system [H3N(CH2)8NH3]ZnCl4 was synthesized by slow evaporation method at room temperature. Single crystal X-ray diffraction was used to characterize the crystal structure. The compound crystallizes into triclinic system P−1 space group with mutually surrounded inorganic (ZnCl4)−2 organic (H3N(CH2)8NH3) entities, and the following unit cell parameters: a = 6.9998(1) Å, b = 10.7846(2) Å, c = 11.0332(2) Å, α = 83.1730(10)°, β = 82.0490(10)°, γ = 73.2820(10)°, V = 787.27(2) Å3 and Z = 2. The optical band gap deduced from UV-visible spectroscopy was found to be 4.9 eV. Hirshfeld surface analysis shows the importance of hydrogen bonding interactions to ensure the cohesion of the studied crystal. The band structures and electronic properties, such as total and partial densities of state, were investigated by density functional theory (DFT) using a local LDA and semi local GGA approaches. The obtained results reveal the insulating behavior of the material.