Monte Carlo simulations of charge transport in organic systems with true off-diagonal disorder

Jakobsson, Mattias; Linares, Mathieu; Stafström, Sven

doi:10.1063/1.4748796

Cited by 20 publications

(22 citation statements)

References 38 publications

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“…In ref. [39], the temperature dependence of mobility is in agreement with experiments, but the field dependence is not. This problem in the simulations has been studied deeper and solved in Paper I.…”

Section: Energy Correlationsupporting

confidence: 78%

“…This approach allowed to gain great insight into the charge transport in organic materials and also to achieve qualitatively the correct mobility temperature dependence [35]. Also, the importance of considering a realistic spatial disorder in the bulk has been showed in the literature [39]. In this paper, the hole transport in Poly-Phenylenevinylene has been studied using chains of 4 and 6 monomers.…”

Section: Energy Correlationmentioning

confidence: 99%

“…This approach has been used in ref. [39] and it is based on the approximation that only p-electrons contributes to the transfer integral. It provides a quick and approximated formula but still gives a dependence of the transfer integrals on the relative orientation.…”

Section: Transfer Integralsmentioning

confidence: 99%

“…A model capable of simulating the charge hopping process molecule by molecule is forward-looking for a future nanoscale device modelling. Research in this field can be divided in lattice site description [35][36][37] and atomistic description [38,39].…”

Section: Modelling Challengesmentioning

confidence: 99%

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Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach

Volpi¹

2016

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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 C 60 ) 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 C 60 and anthracene).iii iv

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Section: Energy Correlationsupporting

confidence: 78%

Section: Energy Correlationmentioning

confidence: 99%

Section: Transfer Integralsmentioning

confidence: 99%

Section: Modelling Challengesmentioning

confidence: 99%

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Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach

Volpi¹

2016

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“…Various models describing charge transport in conducting polymers have been developed [46,47,48,49,50,51,52,53]. The hopping models based on MillerAbrahams formula [54] or Marcus formula [55,56,57] are widely used for the conductivity calculations.…”

Section: Charge Transport Models For Conductive Polymersmentioning

confidence: 99%

Ionic and electronic transport in electrochemical and polymer based systems

Volkov

2017

Linköping Studies in Science and Technology. Dissertations

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Description of the cover image:An ion exchange membrane Ionic and electronic transport in electrochemical and polymer based systemsCopyright © 2017 Anton Volkov (unless otherwise noted) Division of Physics and Electronics Department of Science and TechnologyLinköping University SE-601 74 Norrköping, Sweden Norrköping, March 2017 ISBN: 978-91-7685-548-5 ISSN 0345-7524 Printed in Sweden by LiU-Tryck, Linköping, 2017 Electronic publication: www.ep.liu.seTo my parents, Alla and Vyacheslav. AbstractElectrochemical systems, which rely on coupled phenomena of the chemical change and electricity, have been utilized for development an interface between biological systems and conventional electronics. The development and detailed understanding of the operation mechanism of such interfaces have a great importance to many fields within life science and conventional electronics. Conducting polymer materials are extensively used as a building block in various applications due to their ability to transduce chemical signal to electrical one and vice versa. The mechanism of the coupling between the mass and charge transfer in electrochemical systems, and particularly in conductive polymer based system, is highly complex and depends on various physical and chemical properties of the materials composing the system of interest.The aims of this thesis have been to study electrochemical systems including conductive polymer based systems and provide knowledge for future development of the devices, which can operate with both chemical and electrical signals. Within the thesis, we studied the operation mechanism of ion bipolar junction transistor (IBJT), which have been previously utilized to modulate delivery of charged molecules. We analysed the different operation modes of IBJT and transition between them on the basis of detailed concentration and potential profiles provided by the model.We also performed investigation of capacitive charging in conductive PEDOT:PSS polymer electrode. We demonstrated that capacitive charging of PEDOT:PSS electrode at the cyclic voltammetry, can be understood within a modified Nernst-Planck-Poisson formalism for two phase system in terms of the coupled ion-electron diffusion and migration without invoking the assumption of any redox reactions.Further, we studied electronic structure and optical properties of a self-doped p-type conducting polymer, which can polymerize itself along the stem of the plants. We performed ab initio calculations for this system in undoped, polaron and bipolaron electronic states.Comparison with experimental data confirmed the formation of undoped or bipolaron states in polymer film depending on applied biases.Finally, we performed simulation of the reduction-oxidation reaction at microband array electrodes. We showed that faradaic current density at microband array electrodes increases due to non-linear mass transport on the microscale compared to the corresponding macroscale systems. The studied microband array electrode was used for developing a laccase-based micro...

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Study of the cold charge transfer state separation at the TQ1/PC₇₁BM interface

Volpi

Linares

2017

J Comput Chem

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Charge transfer (CT) state separation is one of the most critical processes in the functioning of an organic solar cell. In this article, we study a bilayer of TQ1 and PC BM molecules presenting disorder at the interface, obtained by means of Molecular Dynamics. The study of the CT state splitting can be first analyzed through the CT state splitting diagram, introduced in a previous work. Through this analysis, we identify the possibility of CT state splitting within Marcus Theory in function of the electric field. Once the right range of electric fields has been identified, we perform Kinetic Monte Carlo simulations to estimate percentages and times for the CT state splitting and the free charge carriers collection. Statistical information extracted from these simulations allows us to highlight the importance of polarization and to test the limits of the predictions given by the CT state splitting diagram. © 2017 Wiley Periodicals, Inc.

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Monte Carlo simulations of charge transport in organic systems with true off-diagonal disorder

Cited by 20 publications

References 38 publications

Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach

Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach

Ionic and electronic transport in electrochemical and polymer based systems

Study of the cold charge transfer state separation at the TQ1/PC₇₁BM interface

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Monte Carlo simulations of charge transport in organic systems with true off-diagonal disorder

Cited by 20 publications

References 38 publications

Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach

Charge Transport Simulations for Organic Electronics: A Kinetic Monte Carlo Approach

Ionic and electronic transport in electrochemical and polymer based systems

Study of the cold charge transfer state separation at the TQ1/PC71BM interface

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Study of the cold charge transfer state separation at the TQ1/PC₇₁BM interface