FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

文献情報

出版日 2020-05-12

DOI 10.1039/D0CP01722A

インパクトファクター 3.676

著者

Kun-Han Lin, Clémence Corminboeuf

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要旨

We present a fragment-based decomposition analysis tool (FB-REDA) for the reorganisation energy (λ). This tool delivers insights on how to rationally design low-λ organic semiconductors. The contribution of the fragment vibrational modes to the reorganization energy is exploited to identity the individual contributions of the molecular building blocks. The usefulness of the approach is demonstrated by offering three strategies to reduce the reorganization energy of a promising dopant-free hole transport material (TPA1PM, λ = 213 meV). A reduction of nearly 50% (TPD3PM, λ = 108 meV) is achieved. The proposed design principles are likely transferable to other organic semiconductors exploiting common molecular building blocks.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.