liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Charge-transfer state dynamics at C60-anthracene interfaces: a kinetic Monte Carlo approach
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
2015 (English)Manuscript (preprint) (Other academic)
Abstract [en]

The morphology of organic interfaces plays an important role in charge-transfer (CT) state splitting, and therefore has a significant impact on the efficiency of organic solar cells. In this article, we use our kinetic Monte Carlo (KMC) method on molecular dynamics-simulated anthracene-C60 interfaces to study the relation between interface morphology and CT state splitting. These KMC simulations were performed at a range of applied electric fields, and with the fields applied at a range of angles to the interface. The results show that depending on the relative orientation of the anthracene and C60 molecules, CT state splitting shows different behavior with respect to both applied field strength and applied field angle. Different orientations may be better suited for different applications. The inclusion of polarization in our model is shown to  increase CT state splitting for both orientations studied.

Place, publisher, year, edition, pages
2015.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-122990OAI: oai:DiVA.org:liu-122990DiVA: diva2:875489
Available from: 2015-12-01 Created: 2015-12-01 Last updated: 2015-12-01Bibliographically approved
In thesis
1. Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach
Open this publication in new window or tab >>Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach
2015 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. They are composed by one or more organic materials depending on the particular application. The morphology of organic devices in the single phase or at the interface is known to strongly determine mobility and efficiency of the devices. The structural disorder is studied through molecular dynamics (MD) simulations. Marcus formula is used to calculate the hopping rate of the charge carriers and the model developed is tested by simulations in a Kinetic Monte Carlo scheme. The dependence of the transfer integrals on the relative molecular orientation is achieved through a weighted Mulliken formula or through a dimer projection approach using the semi-empirical Hartree Fock method ZINDO. Electrostatic effects, have been included through atomic charges and atomic polarizabilities, calculated at the B3LYP level of theory. The inclusion of electrostatic effects has been shown (through simulations in 4PV and C60) to be crucial to obtain a good qualitative agreement with experiments, for both mobility field and temperature dependence in the single phase. In particular the external reorganization energy, calculated through the polarization of the environment, has been shown to have a great impact on the conduction, shifting the inverse Marcus region and helping CT state separation at the interface (between C60 and anthracene).

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2015. 64 p.
Series
Linköping Studies in Science and Technology. Thesis, ISSN 0280-7971 ; 1738
National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-122991 (URN)10.3384/lic.diva-122991 (DOI)978-91-7685-878-3 (print) (ISBN)
Presentation
2016-01-15, Planck, Fisikhuset, Campus Valla, Linköpings universitet, Linköping, 13:00 (English)
Opponent
Supervisors
Available from: 2015-12-01 Created: 2015-12-01 Last updated: 2016-04-08Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Volpi, RiccardoLinares, Mathieu
By organisation
Theoretical ChemistryFaculty of Science & EngineeringDepartment of Physics, Chemistry and Biology
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 129 hits
ReferencesLink to record
Permanent link

Direct link