Sn()-doped one-dimensional hybrid metal halide [CHNO]CdCl single 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 [C 5 H 14 NO]CdCl 3 based on combinations of the d 10 metal cation (Cd 2+ ) and choline chloride molecules. [C 5 H 14 NO]CdCl 3 single crystals belong to the orthorhombic Pna 2 1 space group and show a one-dimensional (1D) structure with distorted [CdCl 5 O] 5− octahedra. The second harmonic generation (SHG) response of [C 5 H 14 NO]CdCl 3 exhibits an intensity of approximately 0.4 × KDP. Moreover, the photoluminescence properties of the [C 5 H 14 NO]CdCl 3 crystal are activated by doping with Sn 2+ ions having stereochemically active lone pair 5s 2 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. The cadmium-based organic-inorganic hybrid [C 5 H 14 NO]CdCl 3 is a potential nonlinear optical material. In addition, Sn 2+ -doped [C 5 H 14 NO]CdCl 3 exhibits bright greenish-yellow light emission.