Key optoelectronic properties of Diiodo-bis(carbamide)-zinc(II): An experimental and computational investigation

Large size single crystals of Diiodo-bis(carbamide)-zinc(II) [ZnI₂. 2[CO(NH₂)₂] were grown successfully for the first time by slow evaporation techniques at room temperature within the evaporation time of two weeks. The single phase and high crystalline nature of the grown crystals was confirmed by X-ray diffraction analysis. Quantum chemically the geometrical parameters were found in good correlation with experimental values calculated at B3LYP/6-31G* (LANL2DZ), B2LYPD/6-31G* (LANL2DZ), M062X/6-31G* (LANL2DZ) and MP2/6-31G* (LANL2DZ) level of theories. Additionally, the experimental vibrational modes also have shown a good agreement with calculated ones. The optical transparency and band gap were calculated and found to be ∼80% and 4.706 eV, respectively. The calculated value of HOMO-LUMO gap was found in correlation with experimental energy gap. The electronic properties were investigated by shedding light on the frontier molecular orbitals, partial density of states (PDOS), and total density of states (TDOS). The mechanical and dielectric studies show that the grown crystals possess quite good mechanical strength and dielectric constant. The dielectric loss revealed that the grown crystal contains low defects. The total ac electrical conductivity was increased with frequency and the frequency components confirm the sudden hoping mechanism in the grown crystal.