MULTISCALE MODELLING OF ELECTRO-ACTIVE ORGANIC POLYMERS

Project: EU Commission

Description

This research proposal is targeted towards a fundamental understanding of charge and energy transport properties in pi-conjugated materials. Its originality and feasibility come from the unique possibilities afforded by combining the expertise of five EU and one Chinese groups complemented by a grouping of six US partners in a project submitted simultaneously to the National Science Foundation. Integration of the research efforts across the EU and US groups will be enabled by exchange and workshop programmes. Our objective is to advance the understanding of charge and energy transport in organic molecular and polymer materials, starting from the chemical structure of the materials under study.

The specific goals of the proposed work are:
(i) to obtain accurate estimates of all basic microscopic parameters that control electron and energy transfer processes;
(ii) to develop theoretical models establishing a coherent connection between the microscopic parameters and the macroscopic description (verified by data from ultrafast spectroscopy, photoelectron spectroscopy and transport measurements) and
(iii) to determine reliable structure-transport property relationships that bridge the molecular scale, mesoscale and the macroscopic device scale.

This multi-scale app roach relies on powerful computational methods developed from quantum chemistry, condensed matter physics and statistical mechanics. Therefore we have brought together a team of experts to study how the organisation and structural properties of organic materials determine the transport properties of charge carriers and excitons, especially in device architectures, needed for technologies exploiting organic materials. The US groups provide critical complementary expertise and sharing of computational tools and data. Combining efforts across the Atlantic will ensure completion of an ambitious project, in terms of scientific achievements and education and training.
StatusFinished
Effective start/end date1/10/0631/03/10

Funding

  • European Commission

Fingerprint

Organic polymers
Transport properties
Condensed matter physics
Quantum chemistry
Statistical mechanics
Photoelectron spectroscopy
Computational methods
Charge carriers
Application programs
Energy transfer
Structural properties
Polymers
Education
Electrons