Charge and ion transport in conjugated polymers: Insights from molecular modelling
David Beljonne a
a Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons, Belgium.
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
#OMIECs - Fundamentals of mixed ionic-electronic transport in polymers
Torremolinos, Spain, 2023 October 16th - 20th
Organizer: Simone Fabiano
Invited Speaker, David Beljonne, presentation 035
DOI: https://doi.org/10.29363/nanoge.matsus.2023.035
Publication date: 18th July 2023

The charge-transport properties of conjugated polymers have been studied intensively for both electronic and optoelectronic device applications. Some polymer semiconductors not only support the ambipolar transport of electrons and holes, but do so with comparable carrier mobilities. This opens the possibility of gaining deeper insight into the charge-transport physics of these complex materials via comparison between electron and hole dynamics while keeping other factors, such as polymer microstructure or vibrational fluctuations, equal. Field-induced electron spin resonance spectroscopy has been recently used to compare the spin relaxation behavior of electron and hole polarons in three ambipolar conjugated polymers, showing three spin relaxation regimes as a function of temperature. We interpret these findings on the basis of calculated electronic structure calculations and state-of-the-art numerical propagation of the hole and electron carrier wavefunctions coupled to nuclear motion in these polymers.

In the second part of the talk, we will report on recent simulations of ion intake and diffusion in crystalline microstructures of conjugated polymers equipped with glycolated side chains for organic electrochemical transistor applications. All-atom simulations support a crystal phase transition upon doping that occurs via a zipping mechanism. We will also describe preliminary phenomenological calculations aiming at describing the changes in electrical conductivity with increasing carrier concentration and that take into account the electrostatic interactions with the ions. 

© FUNDACIO DE LA COMUNITAT VALENCIANA SCITO
We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info