Back to Search Start Over

Theoretical perspective for hydrostatic pressure responsive mechanism of room temperature phosphorescence molecules.

Authors :
Wang, Yan
Han, Shulin
Mu, Qingfang
Liu, Huanling
Fan, Jianzhong
Xu, Yuanyuan
Source :
Molecular Physics. Jun2024, Vol. 122 Issue 12, p1-13. 13p.
Publication Year :
2024

Abstract

Stimulus-responsive organic room temperature phosphorescence (RTP) materials are a class of materials that show emission property changes when subjected to diverse environmental stimuli. The change of molecular stacking modes and intermolecular interactions can result in mechanical stimulus-induced emission switching behaviour. The underlying mechanism of mechanoresponsive luminescent material is still unclear. Herein, based on density functional theory and time-dependent density functional theory calculations, the photophysical properties with response to hydrostatic pressure of RTP molecules in crystal are theoretically studied. Excited state dynamic processes are investigated by using quantum mechanics and molecular mechanics method coupled with thermal vibration correlation function method. Results show that the increase of pressure can blue-shift the RTP emissions which is mainly caused by the change of molecular conformation and the increase of bending vibration frequency. Under 2 Gpa, large spin–orbit coupling effect is determined, remarkable radiative and non-radiative decay processes are achieved. At 0.6 Gpa, a small non-radiative decay rate from T1 to S0 is obtained, high efficiency and long lifetime (more than 10 times the other pressures) are realised. Through further analysing the staking modes, reorganisation energies and SOC constants, relationships between molecular structures and RTP properties are determined, hydrostatic pressure responsive mechanism is revealed. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00268976
Volume :
122
Issue :
12
Database :
Academic Search Index
Journal :
Molecular Physics
Publication Type :
Academic Journal
Accession number :
178315200
Full Text :
https://doi.org/10.1080/00268976.2023.2295423