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

Kim, Jin Woo; Kim, Joonghyuk; Kim, Jaewook; Chwae, Jun; Kang, Sungwoo; Jeon, Soon Ok; Son, Won-Joon; Choi, Hyeonho; Choi, Byoungki; Kim, Sunghan; Kim, Woo Youn

doi:10.1021/acs.jpca.0c07766

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, v.124 no.46, 2020년, pp.9589 - 9596

Kim, Jin Woo (Department of Chemistry , KAIST , 291 Daehak-ro, Yuseong-gu , Daejeon 34141 , Korea) , Kim, Joonghyuk (Samsung Advanced Institute of Technology , Samsung Electronics Co., Ltd. , 130 Samsung-ro , Suwon 16678 , Korea) , Kim, Jaewook (Department of Chemistry , KAIST , 291 Daehak-ro, Yuseong-gu , Daejeon 34141 , Korea) , Chwae, Jun (Samsung Advanced Institute of Technology , Samsung Electronics Co., Ltd. , 130 Samsung-ro , Suwon 16678 , Korea) , Kang, Sungwoo (Department of Chemistry , KAIST , 291 Daehak-ro, Yuseong-gu , Daejeon 34141 , Korea) , Jeon, Soon Ok (Samsung Advanced Institute of Technology , Samsung Electronics Co., Ltd. , 130 Samsung-ro , Suwon 16678 , Korea) , Son, Won-Joon (Samsung Advanced Institute of Technology , Samsung Electronics Co., Ltd. , 130 Samsung-ro , Suwon 16678 , Korea) , Choi, Hyeonho (Samsung Advanced Institute of Technology , Samsung Electronics Co., Ltd. , 130 Samsung-ro , Suwon 16678) , Choi, Byoungki , Kim, Sunghan , Kim, Woo Youn

Abstract ▼ AI-Helper

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 and computation in a semi-automated fashion. The mass analysis 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. In 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.[FIG OMISSION]

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