Imperial College London
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ProfessorAndrewHorsfield

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
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Location

 

Bessemer B331Royal 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}
}
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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  -
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