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Relating Molecular Morphology to Charge Mobility in Semi-Crystalline Conjugated Polymers: Underpinning data Open Access

Abstract from paper: The molecular-level origins of the effects of annealing temperature and molecular weight on hole mobility in P3HT are elucidated using coarse-grained molecular dynamics, quantum chemical calculations, and kinetic Monte Carlo charge-transport simulations on a variety of realistic thin-film morphologies. The zero-field hole mobility is shown to increase as the annealing temperature or average molecular weights of samples are increased, in accordance with experimental results. Crystal structure analysis shows that the annealing temperature dependence of the mobility can be attributed to the size and structural order of the crystallites in both the chain-backbone and π-stacking directions. However, the molecular weight dependence of the mobility cannot be rationalized in the same way. Longer chains are shown to belong to more crystallites in the morphology, suggesting that the crystals become better connected as the molecular weight of the sample increases. We show that engineering samples to have an increased fraction of these long “tie chains” within the morphology improves mobility. As such, we propose that crystal connectivity in the noncrystalline portions of the morphology is similarly important in determining carrier mobility as crystallite size and order for semicrystalline conjugated polymers.

Descriptions

Resource type

Dataset

Contributors

Contact person: Groves, Chris ¹
Creator: Jones, Matthew ¹
Creator: Charkrabarti, Buddhapriya ¹
Creator: Huang, David ²

¹ Durham University, UK
² University of Adelaide

Funder

Engineering and Physical Sciences Research Council

Research methods

Other description

The dataset.zip file contains four sets of data used in the Journal of Physical Chemistry paper to which this DOI is linked. These are - Crystal data; Charge transport data; charge transport input data (morphologies); paracrystallinity data. Each sub directory contains a short .txt file to assist interpreting the data.

Keyword

Charge Transport
P3HT
Course grained molecular morphologies

Subject

Charge Transport simulations in P3HT

Location

Language

Cited in

Journal of Physical Chemistry C
doi:10.1021/acs.jpcc.5b11511

Identifier

doi:10.15128/8k71nh08w
ark:/32150/8k71nh08w

Rights

All rights reserved All rights reserved

Publisher

Durham University

Date Created

14-01-2016

File Details

Depositor

S. Palucha

Date Uploaded

13 January 2016, 15:01:41

Date Modified

17 May 2016, 14:05:56

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Characterization

File format: vnd.oasis.opendocument.text (OpenDocument Text)

Mime type: application/vnd.oasis.opendocument.text

File size: 42799051

Last modified: 2016:01:14 11:37:55+00:00

Filename: Dataset.zip

Original checksum: 36e81da5863d551ac49d240b85998fc0