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Updated: Aug 7, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Novel electroactive and photoactive molecular materials based on conjugated donor-acceptor structures for
Xiaobo Sun1, Yunqi Liu, Xinjun Xu
1Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, PR China.
Abstract:
Four donor-acceptor functionalized molecular materials with symmetrical structures have been synthesized and investigated for their use in optoelectronic applications. These pi-conjugated molecules consist of one electron-donating moiety, for instance, carbazole, triphenylamine, or phenothiazine at the center, and two acceptors at each side. Introduction of different donor moieties decreases the band gaps allowing a fine-tuning of the optical and electrical properties. These materials exhibit multifunctional properties, such as a red light-emitting behavior and a large photovoltaic effect. Red organic light-emitting diodes were fabricated in a facile nondoping configuration based on these materials. Saturated red-emission is observed with a CIE of x = 0.64 and y = 0.33, and an external quantum efficiency of 0.19%. In addition, our first observation of photovoltaic response in the pi-conjugated molecule with donor-acceptor-donor structure is reported. The organic single-component photovoltaic cells were fabricated and characterized. Their open-circuit voltage and short-circuit current density are 1.1 V and 0.07 mA cm(-2), respectively. The photovoltaic effect corresponds to the absorption characteristics of the compound and depends on the nature of the electron-donating group.
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