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)2SbBr5·CH2Cl2 with a unique matrix that allows for the control of the size and shape of its glass. The luminescent properties of both the (ITP)2SbBr5·CH2Cl2 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 [SbBr5]2– units during melting, explaining the high thermal stability of the glass. The structure and optical properties of (ITP)2SbBr5·CH2Cl2 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.