Multiconfigurational Excitonic Couplings in Homo- and Heterodimer Stacks of Azobenzene-Derived Dyes

偶氮苯 材料科学 光电子学 物理 光化学 化学 化学物理 量子力学 分子
作者
Razan E. Daoud,Roberto Cacciari,Luca De Vico
出处
期刊:Journal of Physical Chemistry A [American Chemical Society]
卷期号:128 (43): 9398-9411
标识
DOI:10.1021/acs.jpca.4c05237
摘要

Molecular excitons play a major role within dye aggregates and hold significant potential for (opto)electronic and photovoltaic applications. Numerous studies have documented alterations in the spectral properties of dye homoaggregates, but only limited work has been reported for heteroaggregates. In this article, dimeric dye stacks were constructed from azobenzene-like dyes with identical or distinct structures, and their excitonic features were computationally investigated. Our results show that strong exciton coupling is not limited to identical chromophores, as often assumed, based on a recently made available Frenkel Exciton Hamiltonian and multiconfigurational plus second-order perturbation theory energetics methodology. Heteroaggregate stacks were found to exhibit different absorption features from the corresponding interacting monomers, indicating considerable coupling interactions between units. We analyzed how such coupling may vary according to various aspects, such as the relative positions of the interacting monomers or the differences in their energetics. Such qualitative and semiquantitative analyses allow the evaluation of the excitonic behavior of these dye aggregates to encourage further efforts toward a deeper understanding of the excitonic properties of tailored dye heteroaggregate systems.
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