Holistic Approach to the Mechanism Study of Thermal Degradation of Organic Light-Emitting Diode Materials

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The design of stable organic light-emitting diode materials is the key to long lifetime displays under various stressful conditions. Elucidating the degradation mechanism of the materials at the molecular level provides useful information for securing high stability. Previous works based on experiments or computations disclosed only a part of the whole degradation process. Here, we propose a holistic approach to the systematic analysis of the degradation mechanism by combining experimental mass analysis Sample from and computation in a semi-automated fashion. The mass analysis device identifies molecular weights of feasible products from degradation reactions. Then, the computational analysis goes through initiation, propagation, and termination phases. The initiation phase determines radical fragments and reactive sites, triggering the propagation process. hi the propagation phase, we subsequently perform intermediate sampling, reaction network construction, and kinetic analysis. As a proof of concept, this approach was applied to the thermal degradation problem during the sublimation purification process. Two major pathways were successfully elucidated with full atomistic details.
Publisher
AMER CHEMICAL SOC
Issue Date
2020-11
Language
English
Article Type
Article
Citation

JOURNAL OF PHYSICAL CHEMISTRY A, v.124, no.46, pp.9589 - 9596

ISSN
1089-5639
DOI
10.1021/acs.jpca.0c07766
URI
http://hdl.handle.net/10203/279247
Appears in Collection
CH-Journal Papers(저널논문)
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