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Updated: Jul 15, 2025

Low-energy Cathodoluminescence for OxyNitride Phosphors

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Mesomerism induced temperature-dependent multicomponent phosphorescence emissions in ClBDBT.

Zexing Qu¹, Yujie Guo¹, Jilong Zhang¹

¹Institute of Theoretical Chemistry, College of Chemistry, Jilin University Changchun 130023 China zxqu@jlu.edu.cn jilongzhang@jlu.edu.cn zjzhou@jlu.edu.cn.

Chemical Science

|September 29, 2023

Summary

This study reveals that mesomerism structures in ClBDBT derivatives enable simultaneous dual-light emission from the triplet state, crucial for designing stable white light emitters.

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Area of Science:

Computational chemistry
Materials science
Photophysics

Background:

Room-temperature phosphorescence (RTP) is vital for efficient white light-emitting devices.
Understanding temperature-dependent emission is key to controlling phosphorescence properties.

Purpose of the Study:

To investigate the temperature-dependent phosphorescence of dibenzo[b,d]thiophen-2-yl(4-chlorophenyl)methanone (ClBDBT) and its derivatives.
To elucidate the origins of two-component white light emission using computational methods.
To explore the role of mesomerism in achieving stable white light emission.

Main Methods:

Quantum mechanics/molecular mechanics (QM/MM) calculations.
Molecular dynamics (MD) simulations.
Analysis of temperature-dependent phosphorescence spectra.

Main Results:

Calculated spectra align well with experimental data, confirming triplet state (T1) origin for emission.
MD simulations reveal two coexisting mesomerism structures at room temperature.
These structures facilitate simultaneous dual-light emission, enabling balanced exciton distribution.

Conclusions:

The T1 state is responsible for the observed two-component white light emission.
Mesomerism-induced multi-component emission is advantageous for pure white light and stable CIE coordinates.
The mesomerism concept offers a pathway for designing novel RTP-based white light emitters.