Single crystal, a lead-free hybrid organic-inorganic perovskite material: {[(C6H5)NH3]+}4.I.[BiI6]3-.H2O with optical and third-order nonlinear properties

A lead-free organic-inorganic halide perovskite (LFHP) single crystal, tetrakis(phenylammonium) iodide hexaiodidebismuthate monohydrate (TIHM): {[(C6H5)NH3]+}4.I.[BiI6]3-.H2O, was successfully synthesized by a simple condensation reaction method in ambient environment. The bismuth iodide-based crystal compound was grown by using methanol solvent. The crystal lattice comprised of a discrete (BiI6)3- anion surrounded by tetrakis(phenylammonium) cations, iodide anion, and a water molecule. The structure related to monoclinic crystal system with P21/c space group: a = 21.921 (4) angstrom, b = 8.5521 (15) angstrom, c = 21.105 (4) angstrom, beta = 102.398 (3) degrees, and Z = 4. The full geometry optimization was performed by density functional theory (DFT) calculation at B3LYP functional with 6-311++G(d,p) and LanL2DZ mixed basis sets by using GAUSSIAN software. The gaussian predicted peak emission at 479 nm with bandgap of 2.97 eV. The HRTEM analysis reveals that the titled LFHP nanocrystal has a size below 5 nm. The centrosymmetric crystal exhibit third-order nonlinear optical susceptibility of 1.0228 x 10-5 esu with Im chi 3 response higher than Re chi 3, and, hence, it can be concluded that the hybrid perovskite has promising optical limiting properties.

Automated summary

A lead-free organic-inorganic halide perovskite single crystal with promising optical limiting properties was successfully synthesized using a simple condensation reaction method at ambient environment. The crystal structure showed good optical properties, and the crystal exhibited a third-order nonlinear optical susceptibility.