Title:	Multiscale modeling of electronic, structural and transport properties of organic polymeric films and devices
DNr:	SNIC 2017/1-284
Project Type:	SNIC Medium Compute
Principal Investigator:	Igor Zozoulenko <igor.zozoulenko@liu.se>
Affiliation:	Linköpings universitet
Duration:	2017-07-01 – 2018-01-03
Classification:	10304 20502 20504
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. We will also study the morphology and ionic diffusion in conducting polymers using molecular dynamics simulations (both atomistic and course-grained). In the present project we will also study the polymerization processes and oxidation reduction reaction using ab initio DFT 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 electronic transport for organic- bioelectronic applications. We will investigate the functionality of organic ionic transistors, and perform modelling of supercapacitors based on organic conjugated polymers. 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, Norrköping fond för förskning och utveckling. The group of Theory and Modelling at the Laboratory of Organic Electronics includes currently 5 members (one professor, four postdocs). Two more postdocs and one PhD student will join the group during fall 2017. All members of the group are heavily involved in large-scale calculations. We therefore ask for the maximal allocation 120x1000 core-h/month computational time.