Gu Yarong
Department of Electronics, Xinzhou Normal University Xinzhou 034000 People's Republic of China
RSC Adv. 2024 Oct 15;14(44):32554-32558. doi: 10.1039/d4ra06387b. eCollection 2024 Oct 9.
Organic fluorophores exhibit pressure-dependent behaviors that are often irregular and contingent upon the specific system. Elucidating how pressure influences these behaviors is essential for the accurate design of piezochromic materials. Here, we conducted an exhaustive theoretical analysis of the excited-state decay processes of crystalline 2,3,4,5-tetraphenylthiophene (TPT) at high pressure through a combined quantum mechanics and molecular mechanics (QM/MM) method. The study revealed that the fluorescence quantum yield experiences a pronounced initial increase owing to the decrease of nonradiative decay IC rate ( ). The suppression of low-frequency modes results in the decrease of , and then reduces the electron-vibration couplings, and finally slows down the non-radiative process. Our research provides detailed mechanism analyses on PIEE properties of solid state TPT, aiding the rational design of advanced PIEE materials.
有机荧光团表现出与压力相关的行为，这些行为通常是不规则的，且取决于特定的体系。阐明压力如何影响这些行为对于压致变色材料的精确设计至关重要。在此，我们通过量子力学和分子力学相结合的方法（QM/MM），对高压下晶体2,3,4,5-四苯基噻吩（TPT）的激发态衰变过程进行了详尽的理论分析。研究表明，由于非辐射衰变IC速率（ ）的降低，荧光量子产率经历了明显的初始增加。低频模式的抑制导致 的降低，进而减少电子-振动耦合，最终减缓非辐射过程。我们的研究为固态TPT的压力诱导激发态发射（PIEE）特性提供了详细的机理分析，有助于先进PIEE材料的合理设计。
