Theoretically probing the asymmetric effect of donor for all-small-molecule organic solar cells

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-30 DOI:10.1016/j.comptc.2025.115214

You-Liang Li , Jin-Hong Han , Ying Sun , Zhi-Wen Zhao , Qing-Qing Pan , Xing-Man Liu , Zhong-Min Su

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Abstract

The utilization of asymmetric donors is promising in All-Small-Molecule (ASM) organic solar cells (OSCs). In order to analyze the reason for the difference in performance between symmetric and asymmetric systems, the properties of three donors with different end-group units, frontier molecular orbitals (FMOs), dipole moment, reorganization energies in electron transition process, interfacial charge transfer (CT) mechanisms, charge separation rate (k_CS) and charge recombination rate (k_CR) were theoretically studied. Compared to symmetric SMD-ID, asymmetric SMD-CAReh:N3 and SMD-CAID exhibit larger dipole moment and fine-tuned energy. Meanwhile, more Frenkel exciton (FE)/CT states and CT mechanisms included direct excitation and hot exciton mechanisms were identified in the SMD-CAReh:N3 system, which were never found in the other two systems. Moreover, the asymmetric SMD-CAReh:N3 system has the highest k_CS, indicating favorable charge transfer. This study helps to understand the effect of asymmetric strategies on OSC performance and provide theoretical guidance for developing potential asymmetric ASM donors.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.