Multiscale modeling of electronic, structural and transport properties of organic polymeric films and devices
| Title: |
Multiscale modeling of electronic, structural and transport properties of organic polymeric films and devices |
| DNr: |
SNIC 2016/1-224 |
| Project Type: |
SNIC Medium Compute |
| Principal Investigator: |
Igor Zozoulenko <igor.zozoulenko@liu.se> |
| Affiliation: |
Linköpings universitet |
| Duration: |
2016-05-01 – 2016-07-01 |
| Classification: |
10304 20502 20504 |
| Homepage: |
http://fe.itn.liu.se/orgel/ |
| Keywords: |
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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. We will also study the morphology of conducting polymers using molecular dynamics simulations. 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.
The group of Theory and Modelling at the Laboratory of Organic Electronics includes currently 6 members (one professor, four postdocs, one PhD student). Two more postdocs will join the group during fall 2016 and January 2017. All members of the group are heavily involved in large-scale calculations. We therefore ask for the maximal allocation 200x1000 core-h/month computational time.
