Molecular Dynamics of Crystal-to-Glass Transition in Zero-Dimensional Organic–Inorganic Hybrid Halide (ITP)₂SbBr₅·CH₂Cl₂ for Multifunctional Application

The molecular dynamics of organic–inorganic hybrid halide (OIHH) materials during phase transitions are of utmost importance for their practical applications. In this study, we obtained a novel zero-dimensional (0D) OIHH material (ITP) 2 SbBr 5 ·CH 2 Cl 2 with a unique matrix that allows for the control of the size and shape of its glass. The luminescent properties of both the (ITP) 2 SbBr 5 ·CH 2 Cl 2 crystal and glass exhibit photoluminescence quantum yields (PLQYs) of 82.13% and 36.23%, respectively. DFT calculation shows that the indirect band gap of the sample is 2.44 eV. AIMD simulations confirm the structural retention of [ITP] + and [SbBr 5 ] 2– units during melting, explaining the high thermal stability of the glass. The structure and optical properties of (ITP) 2 SbBr 5 ·CH 2 Cl 2 are thoroughly investigated, revealing its potential as a high-performance scintillator with superior light output and spatial resolution in X-ray imaging, as well as its effectiveness in agricultural lighting technology.