Synthesis, Crystal Structure, and Optical Properties of the Broadband Emitting [HSC(NH ₂ ) ₂ ] ₃ PbBr ₅

Herein, the experimental results on [HSC(NH 2 ) 2 )] 3 PbBr 5 ( P 2 1 / c , a = 19.074(4), b = 9.2765(19), c = 11.980(2) Å, β = 106.53(3)°) are described. The crystal structure is composed of 1D chains of [PbBr 6 ] octahedra sharing common corners. Therefore, the structure can be derived from the perovskite structure by cutting out 1D chains from the 3D network. The compound exhibits an indirect bandgap of ≈3.5 eV. The room temperature UV–Vis reflectance spectra additionally shows a strong excitation peak at around 3.2 eV. Under UV‐light, [HSC(NH 2 ) 2 )] 3 PbBr 5 exhibits a strong and broad (full width at half maximum: ≈165 nm) white light luminescence. The experimental results are supported by density functional theory calculations.