Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical study
Thermally activated delayed fluorescence (TADF) materials have garnered significant attention in developing high-efficiency organic light-emitting diodes (OLEDs) for next-generation displays. Despite the progress in TADF research, the increasing complexity of molecular structures poses challenges in...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2025-04-01
|
| Series: | Journal of Information Display |
| Subjects: | |
| Online Access: | https://www.tandfonline.com/doi/10.1080/15980316.2024.2403982 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849467983583248384 |
|---|---|
| author | Jee Hyun Maeng Dae Hyun Ahn Chul Woong Joo Jung Ho Ham Se Chan Cha Young Hun Jung Jang Hyuk Kwon |
| author_facet | Jee Hyun Maeng Dae Hyun Ahn Chul Woong Joo Jung Ho Ham Se Chan Cha Young Hun Jung Jang Hyuk Kwon |
| author_sort | Jee Hyun Maeng |
| collection | DOAJ |
| description | Thermally activated delayed fluorescence (TADF) materials have garnered significant attention in developing high-efficiency organic light-emitting diodes (OLEDs) for next-generation displays. Despite the progress in TADF research, the increasing complexity of molecular structures poses challenges in material design and synthesis. This study explores the potential of quantitative structure–activity relationship (QSAR) calculations, particularly AutoQSAR, to streamline TADF OLED material selection and design. By leveraging the predictive capabilities of QSAR, we aimed to enhance the accuracy and efficiency of material development. We employed computational modeling, synthesis, and device fabrication to evaluate the performance of a newly developed green TADF dopant material. Our findings indicate that QSAR-guided design predicts material properties effectively and optimizes OLED performance. The synthesized TADF material demonstrated promising efficiency, highlighting the advantages of integrating QSAR calculations into the material discovery process. This study underscores the feasibility of QSAR methodologies in the context of OLED materials, suggesting a pathway for faster and more accurate development. Future improvements in QSAR techniques and collaborative efforts between computational and experimental research will be essential in driving further advancements in OLED technology. |
| format | Article |
| id | doaj-art-a792fffea4614745b80a2e9f8a8ba0c6 |
| institution | Kabale University |
| issn | 1598-0316 2158-1606 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Journal of Information Display |
| spelling | doaj-art-a792fffea4614745b80a2e9f8a8ba0c62025-08-20T03:25:59ZengTaylor & Francis GroupJournal of Information Display1598-03162158-16062025-04-0126213114210.1080/15980316.2024.2403982Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical studyJee Hyun Maeng0Dae Hyun Ahn1Chul Woong Joo2Jung Ho Ham3Se Chan Cha4Young Hun Jung5Jang Hyuk Kwon6Organic Optoelectronic Device Lab (OODL), Department of Information Display, Kyung Hee University, Seoul, Republic of KoreaReality Devices Research Division, Electronics and Telecommunications Research Institute, Daejeon, Republic of KoreaReality Devices Research Division, Electronics and Telecommunications Research Institute, Daejeon, Republic of KoreaOrganic Optoelectronic Device Lab (OODL), Department of Information Display, Kyung Hee University, Seoul, Republic of KoreaOrganic Optoelectronic Device Lab (OODL), Department of Information Display, Kyung Hee University, Seoul, Republic of KoreaOrganic Optoelectronic Device Lab (OODL), Department of Information Display, Kyung Hee University, Seoul, Republic of KoreaOrganic Optoelectronic Device Lab (OODL), Department of Information Display, Kyung Hee University, Seoul, Republic of KoreaThermally activated delayed fluorescence (TADF) materials have garnered significant attention in developing high-efficiency organic light-emitting diodes (OLEDs) for next-generation displays. Despite the progress in TADF research, the increasing complexity of molecular structures poses challenges in material design and synthesis. This study explores the potential of quantitative structure–activity relationship (QSAR) calculations, particularly AutoQSAR, to streamline TADF OLED material selection and design. By leveraging the predictive capabilities of QSAR, we aimed to enhance the accuracy and efficiency of material development. We employed computational modeling, synthesis, and device fabrication to evaluate the performance of a newly developed green TADF dopant material. Our findings indicate that QSAR-guided design predicts material properties effectively and optimizes OLED performance. The synthesized TADF material demonstrated promising efficiency, highlighting the advantages of integrating QSAR calculations into the material discovery process. This study underscores the feasibility of QSAR methodologies in the context of OLED materials, suggesting a pathway for faster and more accurate development. Future improvements in QSAR techniques and collaborative efforts between computational and experimental research will be essential in driving further advancements in OLED technology.https://www.tandfonline.com/doi/10.1080/15980316.2024.2403982OLEDTADFQSARsimulation |
| spellingShingle | Jee Hyun Maeng Dae Hyun Ahn Chul Woong Joo Jung Ho Ham Se Chan Cha Young Hun Jung Jang Hyuk Kwon Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical study Journal of Information Display OLED TADF QSAR simulation |
| title | Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical study |
| title_full | Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical study |
| title_fullStr | Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical study |
| title_full_unstemmed | Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical study |
| title_short | Exploring the potential of QSAR in the discovery of novel green TADF materials: an experimental and theoretical study |
| title_sort | exploring the potential of qsar in the discovery of novel green tadf materials an experimental and theoretical study |
| topic | OLED TADF QSAR simulation |
| url | https://www.tandfonline.com/doi/10.1080/15980316.2024.2403982 |
| work_keys_str_mv | AT jeehyunmaeng exploringthepotentialofqsarinthediscoveryofnovelgreentadfmaterialsanexperimentalandtheoreticalstudy AT daehyunahn exploringthepotentialofqsarinthediscoveryofnovelgreentadfmaterialsanexperimentalandtheoreticalstudy AT chulwoongjoo exploringthepotentialofqsarinthediscoveryofnovelgreentadfmaterialsanexperimentalandtheoreticalstudy AT junghoham exploringthepotentialofqsarinthediscoveryofnovelgreentadfmaterialsanexperimentalandtheoreticalstudy AT sechancha exploringthepotentialofqsarinthediscoveryofnovelgreentadfmaterialsanexperimentalandtheoreticalstudy AT younghunjung exploringthepotentialofqsarinthediscoveryofnovelgreentadfmaterialsanexperimentalandtheoreticalstudy AT janghyukkwon exploringthepotentialofqsarinthediscoveryofnovelgreentadfmaterialsanexperimentalandtheoreticalstudy |