Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)2SbCl5•DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability

Lead-free lower-dimensional organic-inorganic metal halide materials have recently triggered intense research because of their excellent photophysical properties and chemical stability. Herein, we report a novel zero-dimensional (0D) organic-inorganic hybrid single crystal (TMA)(2)SbCl5 center dot DMF (TMA = N(CH3)(3), DMF= HCON(CH3)(2)), which exhibits typical self-trapped exciton (STE) emission with an efficient yellow emission at 630 nm and high photoluminescence quantum yield (PLQY) of 67.2%. The dual STE emission is attributed to the singlet and triplet STEs in inorganic [SbCl5](2-), respectively. Further, an ab initio molecular dynamics simulation was performed to estimate the stability of crystal structure at room temperature. The calculated excited-state structure indicates that the deformation parameter (Delta d) of the excited-state structure is larger than that of the ground state, illustrating the origin of a large Stokes shift. These results indicate that these new 0D lead-free organic-inorganic hybrid metal halides are promising luminescent materials for optoelectronic applications.

Automated summary

A novel zero-dimensional organic-inorganic hybrid single crystal with excellent photophysical properties was reported, showing promise for optoelectronic applications.