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Unlocking High-Performance Luminescence under Pressure: Mechanism of Emission Enhancement in Organic Cocrystal PCNTC-R.

ShuPing Zhang,Xiu Yin,Yue Meng,Xiaoshi Ju,Can Wang,Shuli Wei,Yuping Sun

Published 2025 in Journal of Physical Chemistry A

ABSTRACT

Pressure-responsive luminescent materials typically exhibit emission quenching and a red shift under compression, which severely limits their practical applications. Here, we report an organic cocrystal PCNTC-R, which shows a pressure-induced luminescence response phenomenon that is significantly different from most reports. We demonstrate that the luminescence intensity increases by a remarkable 32-fold under a pressure of 9 GPa. Combining quantum mechanics/molecular mechanics (QM/MM) simulations and photophysical analysis, we reveal that the emission enhancement stems from synergistic effects of pressure-modulated electronic structure, restrained nonradiative transitions, and dynamic suppression of detrimental π-π stacking. These pressure-responsive adjustments collectively optimize the donor-acceptor charge transfer efficiency while promoting radiative decay pathways. Notably, the unique molecular packing architecture of cocrystals enables precise manipulation of intermolecular interactions under compression, establishing a design principle fundamentally distinct from that of single-component systems. These findings establish a new design strategy for pressure-enhanced luminescence based on the rational control of intermolecular interactions in cocrystal systems, offering a promising route to overcome the pressure-induced quenching observed in conventional materials.

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