Mixed ionic-electronic conducting polymers: most studied, least understood

Mixed ionic-electronic conducting polymers (MIECPs) are a class of materials that exhibit simultaneous electronic and ionic conductivity, and is the material of choice for many electronics, bioelectronics, and energy applications.

Molecular modelling of MIECPs is in critical demand because the lack of theoretical understanding of many important aspects of their material properties represents the major obstacle for further progress in the field.

The aim of the present project is therefore to provide multi-scale computational design and quantitative predictive models of MIECPs to answer the most important fundamental questions about their material properties. This includes the structure of the density of states and the intrinsic capacitance of the MIECP films.

They will be calculated using classical molecular dynamics (MD), quantum mechanical (QM) simulations and hybrid MD/QM techniques and will be related to the material parameters and material morphology. The electrical behaviour will be computed using advanced methods including the machine learning technique.

The aim is to build a full multiscale model of electron transport that will not rely on any phenomenological parameters, but will be solely based on the physico-chemical properties of the material.

The project will be performed in collaboration with experimental groups where the obtained theoretical results will help to understand and guide the material and device design for better performance.