Light-Emitting 0D Hybrid Metal Halide (C3H12N2)2Sb2Cl10 with Antimony Dimers

Abstract

Low-dimensional organic-inorganic metal halides (OIMHs), as emerging light-emitting materials, have aroused widespread attention owing to their unique structural tunability and photoelectric characteristics. OIMHs are also promising materials for optoelectronic equipment, light-emitting diodes, and photodetectors. In this study, (C₃H₁₂N₂)₂Sb₂Cl₁₀ (C₃H₁₂N₂²⁺ is an N-methylethylenediamine cation), a new zero-dimensional OIMH, has been reported, and (C₃H₁₂N₂)₂Sb₂Cl₁₀ possesses a P2₁/n space group. The (C₃H₁₂N₂)₂Sb₂Cl₁₀ structure contains [Sb₂Cl₁₀]^4- dimers (composed of two edge-sharing [SbCl₆]^3- octahedra) that are surrounded by C₃H₁₂N₂²⁺ cations. The experimental band gap of (C₃H₁₂N₂)₂Sb₂Cl₁₀ is 3.80 eV, and density functional theory calculation demonstrates that (C₃H₁₂N₂)₂Sb₂Cl₁₀ possesses a direct band gap, with the edge of the band gap mainly contributed from the inorganic units. (C₃H₁₂N₂)₂Sb₂Cl₁₀ exhibits good ambient and thermal stability. Under 395 nm excitation at room temperature, (C₃H₁₂N₂)₂Sb₂Cl₁₀ exhibits a broad emission with a full width at half-maximum of ∼114 nm, peaking at 480 nm, and the broad emission was ascribed to self-trapped exciton emission.