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Deep Learning for Optoelectronic Properties of Organic Semiconductors
journal contribution
posted on 2020-03-19, 19:44 authored by Chengqiang Lu, Qi Liu, Qiming Sun, Chang-Yu Hsieh, Shengyu Zhang, Liang Shi, Chee-Kong LeeAtomistic
modeling of the optoelectronic properties of organic
semiconductors (OSCs) requires a large number of excited-state electronic-structure
calculations, a computationally daunting task for many OSC applications.
In this work, we advocate the use of deep learning to address this
challenge and demonstrate that state-of-the-art deep neural networks
(DNNs) are capable of accurately predicting various electronic properties
of an important class of OSCs, i.e., oligothiophenes (OTs), including
their HOMO and LUMO energies, excited-state energies and associated
transition dipole moments. Among the tested DNNs, SchNet shows the
best performance for OTs of different sizes, achieving average prediction
errors in the range of 20–80 meV. We show that SchNet also
consistently outperforms shallow feed-forward neural networks, especially
in difficult cases with large molecules or limited training data.
We further show that SchNet could predict the transition dipole moment
accurately, a task previously known to be difficult for feed-forward
neural networks, and we ascribe the relatively large errors in transition
dipole prediction seen for some OT configurations to the charge-transfer
character of their excited states. Finally, we demonstrate the effectiveness
of SchNet by modeling the UV–vis absorption spectra of OTs
in dichloromethane, and a good agreement is observed between the calculated
and experimental spectra.
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SchNettransitioncharge-transfer characterDNNtraining dataHOMOOSC applicationsexcited-state energiesLUMO energiesUVmomentfeed-forwardOptoelectronic PropertiesOrganic Semiconductors Atomistic modelingoptoelectronic propertiesOT configurationstaskspectraDeep Learningprediction errorsexcited-state electronic-structure calculations
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