Title:	The Tail of The Sun
DNr:	LiU-2017-00089-17
Project Type:	LiU Compute
Principal Investigator:	Xavier Crispin <xavier.crispin@liu.se>
Affiliation:	Linköpings universitet
Duration:	2017-10-01 – 2021-10-01
Classification:	10304
Homepage:	http://fe.itn.liu.se/orgel/?l=en
Keywords:

Abstract

The Tail of the Sun is a collaborative research project including several research groups at Linköping University working in the field of organic electronics at IFM and ITN. The project is coordinated by Prof. Xavier Crispin and is supported by Knut and Alice Wallenberg foundation. The aim of this project is to offer complementary conversion organic devices serving as co-generators to conventional solar cells and to propose a new generation of solar-to-electricity converters of high efficiency. We focus on key fundamental scientific issues but already target materials and device concepts compatible with large area conversion devices, which can be further developed at the Printed Electronic Arena in Norrköping. An important part of our collaborative effort is the modelling and simulation of corresponding materials and devices. This includes ab initio calculation of electronic structure of organic polymers, in particularly PEDOT:PSS and PEDOT:TOS taking into account the effect of disorder and realistic morphology. We will also perform Molecular Dynamics (MD) modelling of PEDOT. This will include the studies of the relative organization of PEDOT backbone and PSS (or TOS) chains, the degree of crystallinity (i.e. a typical number of ordered chains in monocrystallic grains), and the length distribution of the PEDOT and TOS chains. We will also investigate the formation of pores in PEDOT:PSS, including the pore size distribution and the dependence of pore sizes on the PSS content. Using coarse-grained methods, we will investigate morphology and structure on the nanometer scale focussing of the formation of PEDOT-rich grains and PSS-rich lamellas. Currently, there are 3 postdocs and 1 Ph.D. student actively involved in computational and modelling activity within this project (ab initio and MD simulations).