Multiscale modeling of electronic, thermoelectric and ionic transport in organic polymeric films and devices
Title: Multiscale modeling of electronic, thermoelectric and ionic transport in organic polymeric films and devices
SNIC Project: SNIC 2014/1-143
Project Type: SNAC Medium
Principal Investigator: Igor Zozoulenko <igor.zozoulenko@liu.se>
Affiliation: Linköpings universitet
Duration: 2014-05-01 – 2015-05-01
Classification: 10304 20299
Homepage: http://fe.itn.liu.se/orgel/
Keywords:

Abstract

Organic polymer films have recently emerged as the most promising alternative materials for energy conversion technologies which harvest electricity from waste heat. Despite of the significant experimental activity in the field, most of the aspects of the charge dynamics in these materials remain poorly understood and their thermoelectric properties remain so far basically theoretically unexplored. In the present project we will develop an original formalism to model the charge transport and thermal properties of organic system by combining quantum-mechanical and semi-classical transport approaches with atomistic quantum-chemical simulations of the electronic structure. The simulation and modeling tools to be developed in the present project will be used as guidance in the related experimental work for the development of a realistic strategy for design and engineering of thermoelectric materials and devices.In the present project we will also perform simulation and modelling of ionic transport for bioelectronic applications. We will investigate the functionality of organic ionic transistors, and perform modelling of supercapacitors based on organic conjugated polymers.