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3 August 2021 Tuning optical properties of conjugated molecules by Lewis acids: Insights from electronic structure modeling and machine learning
Hung Phan, Thomas Kelly, Hieu Huynh, An Nguyen, Andriy Zhugayevych, Sergei Tretiak, Thuc-Quyen Nguyen, Emily Jarvis
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Proceedings Volume 11810, Organic and Hybrid Sensors and Bioelectronics XIV; 1181008 (2021) https://doi.org/10.1117/12.2594321
Event: SPIE Organic Photonics + Electronics, 2021, San Diego, California, United States
Abstract
The change in optical properties of an organic semiconductors upon forming adducts with inexpensive small molecules is attractive in organic electronics. We focus on the adducts of conjugated molecules and Lewis acids (CM-LA), formed by the partial electron transfer from a CM containing a Lewis basic site to an LA such as BF3 and B(C6F5)3. The resulting adducts showed intriguing optoelectronic properties, including a red-shift in optical transitions and an increase in charge carrier density compared to the parent conjugated molecules. In this work, we combine electronic structure modelling and machine learning (ML) to quantify, analyze and predict the electron transfers and red-shifts of the adducts from chemical structures. For ML model, we utilize DFT-calculated electron transfers and redshifts and molecular descriptors readily calculated from molecular structures. Our work can help researchers in other fields in predicting fundamental properties from molecular structures.
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Hung Phan, Thomas Kelly, Hieu Huynh, An Nguyen, Andriy Zhugayevych, Sergei Tretiak, Thuc-Quyen Nguyen, and Emily Jarvis "Tuning optical properties of conjugated molecules by Lewis acids: Insights from electronic structure modeling and machine learning", Proc. SPIE 11810, Organic and Hybrid Sensors and Bioelectronics XIV, 1181008 (3 August 2021); https://doi.org/10.1117/12.2594321
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KEYWORDS
Molecules
Machine learning
Optical properties
Molecular electronics
Curium
Optoelectronics
Organic electronics
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