Issue 21, 2020

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
30 Mar 2020
Accepted
11 May 2020
First published
12 May 2020

Phys. Chem. Chem. Phys., 2020,22, 11881-11890

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

K. Lin and C. Corminboeuf, Phys. Chem. Chem. Phys., 2020, 22, 11881 DOI: 10.1039/D0CP01722A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements