2015
DOI: 10.1021/acs.jpcc.5b00705
|View full text |Cite
|
Sign up to set email alerts
|

Molecular-Level Details of Morphology-Dependent Exciton Migration in Poly(3-hexylthiophene) Nanostructures

Abstract: The morphology dependence of exciton transport in the widely used conjugated polymer poly(3-hexylthiophene) (P3HT) is elucidated by combining an accurate mesoscale coarse-grained molecular dynamics simulation model of P3HT structure with a Frenkel−Holstein exciton model. This model provides a more realistic representation than previously achieved of the molecular-level details of exciton transport on large length scales relevant to electronic applications. One hundred 300-monomer regioregular P3HT chains are s… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1
1

Citation Types

2
44
0

Year Published

2016
2016
2022
2022

Publication Types

Select...
6
1

Relationship

0
7

Authors

Journals

citations
Cited by 29 publications
(46 citation statements)
references
References 81 publications
2
44
0
Order By: Relevance
“…those deriving from a molecular dynamics simulation [5][6][7][8][9][10][11][12][13] or representing the interaction between chromophores in an amorphous system. [14][15][16][17][18][19][20] To perform these large scale simulations efficiently, to rationalize the observed properties and to design new materials it is important to identify the main components of the excitonic coupling and assess their relative importance.…”
Section: Introductionmentioning
confidence: 99%
“…those deriving from a molecular dynamics simulation [5][6][7][8][9][10][11][12][13] or representing the interaction between chromophores in an amorphous system. [14][15][16][17][18][19][20] To perform these large scale simulations efficiently, to rationalize the observed properties and to design new materials it is important to identify the main components of the excitonic coupling and assess their relative importance.…”
Section: Introductionmentioning
confidence: 99%
“…In further work the Huang group used the dihedral angle distribution in the CG P3HT clusters to predict exciton hopping under the assumption that the longest straight segments would represent the lowest energy configuration [47]. Although the atomistic details were missing in the CG model, the modelled exciton hopping kinetics were similar to data acquired using ultra-fast laser techniques in clusters of P3HT in solution, validating the use of a CG model to extract electronic information.…”
Section: Coarse Grained Modelingmentioning
confidence: 84%
“…However, the static and dynamic disorder of OSCs requires the on-site energies and coupling constants to vary to account for energetic variation between sites due to different molecular environments and/or molecular vibrational motion (phonons). To approximate disorder, the on-site energies and coupling constants have been randomised around a mean value [47,[57][58][59]. Recently, coupling to vibrational modes and a thermal bath have been added to model Hamiltonian approaches to test the effects of dynamic and static disorder on electronic dynamics [55].…”
Section: Model Hamiltonian Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…In particular we then focus on the CT state splitting and the subsequent transport of free charge carriers to the electrodes. We will not consider in the present Dissertation the transport of excitons [49][50][51] or the coupling between the excited state, the CT state and Introduction the ground state [52][53][54][55][56] and we refer the reader to the appropriate literature for this. An overview of the results and aim of our research is presented in Chapter 5, followed by research articles.…”
Section: Modelling Challengesmentioning
confidence: 99%