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  4. FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors
 
research article

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

Lin, Kun-Han  
•
Corminboeuf, Clemence  
June 7, 2020
Physical Chemistry Chemical Physics

We present a fragment-based decomposition analysis tool (FB-REDA) for the reorganisation energy (lambda). This tool delivers insights on how to rationally design low-lambda 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, lambda = 213 meV). A reduction of nearly 50% (TPD3PM, lambda = 108 meV) is achieved. The proposed design principles are likely transferable to other organic semiconductors exploiting common molecular building blocks.

  • Details
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Type
research article
DOI
10.1039/d0cp01722a
Web of Science ID

WOS:000540513500008

Author(s)
Lin, Kun-Han  
Corminboeuf, Clemence  
Date Issued

2020-06-07

Publisher

ROYAL SOC CHEMISTRY

Published in
Physical Chemistry Chemical Physics
Volume

22

Issue

21

Start page

11881

End page

11890

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

charge-transport

•

parameters

•

mobility

•

terms

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
July 4, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/169792
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