Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials
 
 
 
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Contact

 

+44 (0)20 7594 5158p.haynes Website CV

 
 
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Assistant

 

Miss Catherine Graham +44 (0)20 7594 3330

 
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Location

 

201BRoyal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Charlton:2018:10.1063/1.5017285,
author = {Charlton, RJ and Fogarty, R and Bogatko, S and Zuehlsdorff, TJ and Hine, NDM and Heeney, MJ and Horsfield, AP and Haynes, PD},
doi = {10.1063/1.5017285},
journal = {Journal of Chemical Physics},
title = {Implicit and explicit host effects on excitons in pentacene derivatives},
url = {http://dx.doi.org/10.1063/1.5017285},
volume = {148},
year = {2018}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - Anab initiostudy of the effects of implicit and explicit hosts on the excited state properties ofpentacene and its nitrogen-based derivatives has been performed using ground state density func-tional theory (DFT), time-dependent DFT and SCF. We observe a significant solvatochromicredshift in the excitation energy of the lowest singlet state (S1) of pentacene from inclusion inap-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbourp-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model(CPCM) yields a 78 meV redshift. Comparison is made between the excitonic properties of pen-tacene and four of its nitrogen-based analogues, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with thelatter found to be the most distinct due to local distortions in the ground state electronic struc-ture. We observe that a CPCM is insufficient to fully understand the impact of the host due tothe presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouringp-terphenyls, a phenomenon which can only be captured using an explicit model. The strengthof this CT interaction increases as the nitrogens are brought closer to the central acene ring ofpentacene.
AU - Charlton,RJ
AU - Fogarty,R
AU - Bogatko,S
AU - Zuehlsdorff,TJ
AU - Hine,NDM
AU - Heeney,MJ
AU - Horsfield,AP
AU - Haynes,PD
DO - 10.1063/1.5017285
PY - 2018///
SN - 0021-9606
TI - Implicit and explicit host effects on excitons in pentacene derivatives
T2 - Journal of Chemical Physics
UR - http://dx.doi.org/10.1063/1.5017285
UR - http://hdl.handle.net/10044/1/57458
VL - 148
ER -