Title:	Computational modelling of novel materials for organic- and bioelectronics
DNr:	SNIC 2016/10-20
Project Type:	SNIC Large Compute
Principal Investigator:	Igor Zozoulenko <igor.zozoulenko@liu.se>
Affiliation:	Linköpings universitet
Duration:	2016-07-01 – 2017-07-01
Classification:	10304 20502 20504
Homepage:	http://fe.itn.liu.se/orgel/
Keywords:

Abstract

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 has a special place corresponding to the role of silicon in the semiconductor industry. This is due to its 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 PEDOT and dendritic polymers 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 functionality. The aim of the proposal is to perform quantum-mechanical and Molecular Dynamics studies of PEDOT and dendritic polymers to answer fundamental questions concerning their electronic structure, nature of charge carrier, morphology, polymerization kinetics, porosity, ion diffusion, role of water, solvents and many others.