Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling

Hung Phan, Thomas J. Kelly, Andriy Zhugayevych, Guillermo C. Bazan, Thuc Quyen Nguyen, Emily A. Jarvis, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


Understanding and controlling the optoelectronic properties of organic semiconductors at the molecular level remains a challenge due to the complexity of chemical structures and intermolecular interactions. A common strategy to address this challenge is to utilize both experimental and computational approaches. In this contribution, we show that density functional theory (DFT) calculation is a useful tool to provide insights into the bonding, electron population distribution, and optical transitions of adducts between conjugated molecules and Lewis acids (CM-LA). Adduct formation leads to relevant modifications of key properties, including a red shift in optical transitions and an increase in charge carrier density and charge mobility, compared to the parent conjugated molecules. We show that electron density transfer from the CM to the LA, which was hypothesized to cause the experimental red shift in absorption spectra upon LA binding, can be quantified and interpreted by population analysis. Experimental red shifts in optical transitions for all molecular families can also be predicted by time-dependent DFT calculations with different density functionals. These detailed insights help to optimize a priori design guidelines for future applications.

Original languageEnglish
Pages (from-to)4632-4638
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number16
Publication statusPublished - 15 Aug 2019


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