Polymer based hybrid nanomaterials for photovoltaics: Improving efficiency by theoretical Modeling - POLYPHEMO

International Collaboration

Status: finished project
Starting date 
1 May 2010
Ending date 
30 April 2013

The project aims at developing a multiscale theoretical framework based on a hierarchic combination of theoretical methods (atomistic and mesoscopic ones) to model predictively and to improve the relevant physical properties of hybrid nanomaterials for photovoltaics; the above theoretical framework (hereafter refereed to as computational microscope CM) will be tuned, validated and applied to improve the photoconversion properties of polymer based nanomaterials; namely we will focus our project activity on dye sensitized polymer-metaloxyde nanostructure as the most promising route for a cheap and efficient solid state photovoltaic solar cells.
Hybrid polymer based organic inorganic nanomaterials have the potential to fulfill the requirements of developing novel low cost solar cells with high efficiency and thermal stability.
Only by achieving the above requirements, hybrid materials will compete with their inorganic counterparts towards the large scale electricity production from solar energy. An ongoing worldwide research effort is giving rise to an increasing number of scientific publications on polymer acceptor donor blends, dye sensitized solar cells, and combinations of organic and inorganic materials.
Nevertheless, the research activity in this field is largely dominated by an experimental trial and error approach and many fundamental aspects are far from being perfectly under control. The actual atomic scale morphology of the polymer/inorganic interface is practically unknown both from the experimental and theoretical point of view. Furthermore, it is not completely clear why solid state dye sensitized systems are not able to reach the high photoconversion efficiency of their counterparts based on liquid electrolite.
The atomic scale theoretical modeling in this field has a great potential to design new materials with improved efficiency and to clearify several fundamental aspects but, to reach this goal, new approaches must be exploited to treat the chemical and structural complexity of the hybrid systems.
The present POLYPHEMO project aims at developing a theoretical framework based on a hierarchy of atomic scale methods including large scale atomistic simulations ( model potential and first-principles molecular dynamics, linearly scaling semi-empirical tight binding, first principles electronic strucuture and excited states calculations ) to study complex ternary systems formed by a sequence polymer/molecule/metaloxide (such as P3HT/catechol/ZnO or P3HT/metallorganic macrocyclic complexes/ZnO).
The Project is based on the idea that by a suitable design of the molecule it is possible to improve the binding of the polymer/inorganic and to improve the charge transfer and the photoconversion efficiency in such hybrid systems. In order to include the chemical and strucutural complexity of such systems a multiscale approach based on a hierarchy of methods is here proposed as an effective strategy.
To afford the theoretical challenge the Project will be sustained by a network of important scientific collaborations adding skills and long term experience in the large number of methods here proposed. In addition the POLYPHEMO Project will take advantage of a broad access to large scale theoretical and computational facilities.

Participants

Co-ordinator in Italy: Dr. A. Mattoni
Co-director in Spain: Angel Rubio