Theoretical evidence of low-threshold amplified spontaneous emission in organic emitters: transition density and intramolecular vibrational mode analysis

Physical Chemistry Chemical Physics : PCCP
Lin MaZhaoxin Wu

Abstract

Organic gain materials are highly attractive for lasing due to their chemical tunability and large stimulated emission cross sections. In previous reports, the radiative decay rate kr was considered as an important factor to determine outstanding amplified spontaneous emission (ASE) performance of organic molecules. In this study, we use quantum mechanics to reveal the influential factors on photophysical properties of organic emitters, and give insight into the effect of kr on ASE performance. Based on the theoretical analysis of three molecules with similar structure, calculated results show that large kr derives from enhanced transition density ρ between the electronic wave functions of the ground-state and the lowest excited singlet state as well as a handful of low-frequency torsional modes with small Huang-Rhys factor S, further, kr values are calculated depending on molecular vibration terms. In addition, through the analysis of non-radiative decay rate knr considering vibration terms (vibronic coupling constants), the comparison of kr and knr shows that the radiative decay process is promoted in the three molecules. The two aspects are desired for outstanding ASE performance. Our work shows that the roles of transition ...Continue Reading

References

Sep 2, 2006·Nature Materials·Gregory D Scholes, Garry Rumbles
Mar 24, 2007·Chemical Reviews·Jana Zaumseil, Henning Sirringhaus
Apr 13, 2007·Chemical Reviews·Serap GünesNiyazi Serdar Sariciftci
Jul 12, 2007·Journal of the American Chemical Society·Qian PengJiushu Shao
Jul 13, 2011·The Journal of Chemical Physics·Chunmei DengBen Zhong Tang
Jun 13, 2014·The Journal of Physical Chemistry. a·Tian ZhangZhigang Shuai

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Citations

Sep 10, 2020·Nature Communications·Qi OuZhigang Shuai

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Methods Mentioned

BETA
Fluorescence

Software Mentioned

DUSHIN
Multiwfn
Gaussian

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