Computational Modelling of Novel Materials and Devices for Organic- and Bioelectronics

SNIC 2017/12-59


SNAC Large

Principal Investigator:

Igor Zozoulenko


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

20502: Composite Science and Engineering

Tertiary Classification:

20504: Textile, Rubber and Polymeric Materials



Conducting conjugated polymers represent the material of choice for the majority of applications for organic- and bioelectronics. Among all polymers, poly(3,4-ethylenedioxythiophene), or PEDOT and related polymers from thiophene family have a special place corresponding to the role of silicon in the semiconductor industry. This is due to their excellent thermal and air stability, high electrical conductivity, and well-developed and relatively simple synthesis technology that allows a large scale manufacturing. It is also biocompatible and open for transport of biologically active ions. Computational studies of these materials are in critical demand because the lack of the theoretical understanding of their material properties represents the major obstacle for further improvement of the device performance and material functionality. The aim of the proposal is to perform quantum-mechanical and Molecular Dynamics studies of PEDOT and related polymers to answer fundamental questions concerning their electronic structure, morphology, polymerization and crystallization kinetics, porosity, ion diffusion, catalytic action, as well as explore their potential for energy regeneration and storage. Results of our research provide guidance to the experimental activity of the Laboratory of Organic Electronics at Linköping University. The present project is supported by multiple funding sources: Energimyndigheten (2 projekt), Vetenskapsrådet (miljö), KAW (Knut och Alice Wallenbergs Stiftelse), Peter Wallenbergs foundation, Troëdssons stiftelse, J Gust Richert foundation and others. The group of Theory and Modelling at the Laboratory of Organic Electronics includes currently 5 members (one professor, four postdocs). Four more postdocs and at least one PhD student will join the group during fall 2017/spring 2018, which means the doubling of our computational needs. (All members of the group are heavily involved in large-scale calculations).