Sn(ii)-doped one-dimensional hybrid metal halide [C5H14NO]CdCl3single crystals with broadband greenish-yellow light emission

Low-dimensional organic-inorganic hybrid halides, as an important branch of metal halide materials, have attracted much attention due to their excellent photoelectric properties. Herein, we designed one new hybrid cadmium chloride [C5H14NO]CdCl3 based on combinations of the d10 metal cation (Cd2+) and choline chloride molecules. [C5H14NO]CdCl3 single crystals belong to the orthorhombic Pna21 space group and show a one-dimensional (1D) structure with distorted [CdCl5O]5- octahedra. The second harmonic generation (SHG) response of [C5H14NO]CdCl3 exhibits an intensity of approximately 0.4 × KDP. Moreover, the photoluminescence properties of the [C5H14NO]CdCl3 crystal are activated by doping with Sn2+ ions having stereochemically active lone pair 5s2 electrons. Under UV excitation conditions, bright greenish-yellow light emission can be observed, and the quantum efficiency (PLQY) is as high as 91.27%. The luminescence mechanism is revealed by combining the results of temperature dependent luminescence and density functional theory (DFT) calculation. This work can serve as a guide for the design and synthesis of emerging optical materials.