Skip to Content
Download the full-sized Document of Relating Molecular Morphology to Charge Mobility in Semi-Crystalline Conjugated Polymers: Underpinning dataDownload the full-sized Document


Download Analytics Citations

Export to: EndNote  |  Zotero  |  Mendeley


This file is not currently in any collections.

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.


Resource type
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
Engineering and Physical Sciences Research Council
Research methods
Other description
The 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.
Charge Transport
Course grained molecular morphologies
Charge Transport simulations in P3HT
Cited in
Journal of Physical Chemistry C
All rights reserved All rights reserved
Durham University
Date Created

File Details

S. Palucha
Date Uploaded
Date Modified
17 May 2016, 14:05:56
Audit Status
Audits have not yet been run on this file.
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
Original checksum: 36e81da5863d551ac49d240b85998fc0
Activity of users you follow
User Activity Date
User S. Palucha has updated Dataset of underpinning data over 3 years ago
User S. Palucha has updated over 3 years ago