Imperial College London
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ProfessorKimJelfs

Faculty of Natural Sciences, Department of Chemistry

Professor in Computational Materials Chemistry
 
 
 
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Contact

 

+44 (0)20 7594 3438k.jelfs Website

 
 
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Location

 

207AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@unpublished{Schmidt:2020:10.26434/chemrxiv.12451943.v1,
author = {Schmidt, JA and Weatherby, JA and Sugden, I and Santana-Bonilla, A and Salerno, F and Fuchter, M and Johnson, E and Nelson, J and Jelfs, K},
doi = {10.26434/chemrxiv.12451943.v1},
title = {Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules},
url = {http://dx.doi.org/10.26434/chemrxiv.12451943.v1},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - UNPB
AB  - <jats:p>Molecular materials are challenging to design as their packing arrangement and hence properties are subject to subtle variations in the interplay of soft intermolecular interactions that are difficult to predict. The rational design of new molecular materials with tailored properties is currently hampered by the lack of knowledge of how a candidate molecule will pack in space and how we can control the polymorphs we can experimentally obtain. Here, we develop a simplified approach to aid the material design process, by the development of a screening process that is used to test 1344 helicene molecules that have potential as organic electronic materials. Our approach bridges the gap between single molecule design, molecular assembly, and the resulting charge-carrier mobilities. We find that fluorination significantly improves electron transport in the molecular material by up to 200%; the reference [6]helicene packing showed a mobility of 0.30 cm2 V-1 s-1, fluorination increased the mobility to up to 0.96 and 0.97 (13-fluoro[6]H and 4,13-difluoro[6]H), assuming an outer reorganisation energy of 0.30 eV. Side groups containing triple bonds largely lead to improved transfer integrals. We validate our screening approach through the use of crystal structure prediction to confirm the presence of favourable packing motifs to maximize charge mobility.</jats:p>
AU  - Schmidt,JA
AU  - Weatherby,JA
AU  - Sugden,I
AU  - Santana-Bonilla,A
AU  - Salerno,F
AU  - Fuchter,M
AU  - Johnson,E
AU  - Nelson,J
AU  - Jelfs,K
DO  - 10.26434/chemrxiv.12451943.v1
PY  - 2020///
TI  - Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules
UR  - http://dx.doi.org/10.26434/chemrxiv.12451943.v1
ER  -
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