Theoretical study on molecular design and optical properties of organic sensitizers

Literature Information

Publication Date 2014-06-03
DOI 10.1039/C4CP01653J
Impact Factor 3.676
Authors

Santhanamoorthi Nachimuthu, Kuan-Hwa Lai, Fadlilatul Taufany, Jyh-Chiang Jiang


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Abstract

A series of organic sensitizers based on different configurations such as D–π–A, D–[π]n–A, D–π–[A]n, [D]n–π–A, D–π–A–π–D, D–π–[A]n–π–D and D–[π–A]n–π–D (where n = 1–4) are designed using theoretical methods. The effects of repeating π-linker, donor–acceptor moieties and the substitution of additional donor–acceptor moieties on the optoelectronic properties have been addressed. Our results show that the strength of the acceptor units changes the mono band absorption into dual band absorption in all the considered strategies. We found that repeating π-linker/donor moieties in the D–π–A series enhances the intensity of the absorption and can tune their absorption spectra from UV-to-visible and visible to near IR regions by repeating acceptor units. Also, the present results indicate that the D–π–A–π–D configuration shows improved optical properties than the conventional D–π–A structure. This theoretical study explores the new configurations and design strategies of organic dyes for developing efficient light harvesting devices working in the whole visible and near IR regions.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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