Description du projet
Une approche de conception inverse visant à créer des matériaux à haute performance pour des applications d’énergie solaire
Les progrès des technologies énergétiques durables reposent en grande partie sur la découverte de nouveaux matériaux abondants sur Terre, dotés d’une capacité exceptionnelle à conduire les ions, à catalyser les réactions et à transporter les porteurs photogénérés. Le projet IDOL, financé par l’UE, inversera le processus traditionnel de conception des matériaux pour découvrir et créer des matériaux dotés d’excellentes propriétés optoélectroniques et de bandes interdites supérieures à 1,5 eV. Dans un premier temps, les travaux théoriques et expérimentaux se concentreront sur les phosphosulfures et s’étendront ensuite à d’autres types de matériaux. Les phosphosulfures possédant les propriétés souhaitées seront intégrés dans des dispositifs photovoltaïques en fonctionnement.
Objectif
Progress in sustainable energy technology relies on the discovery of new earth-abundant materials with unprecedented ability to conduct ions, catalyze reactions, transport photogenerated carriers, etc. The main scientific question is how to find the materials with exactly the desired functionality from the huge pool of all possible materials (more than 10^12).
In IDOL, we will attempt to answer the long-standing question of inverse materials design. Our targeted functionality is high optoelectronic quality (i.e. long photocarrier lifetimes, high mobilities, and high absorption coefficient) in an earth-abundant semiconductor with band gap above 1.5 eV. This will be a breakthrough in three areas key to a sustainable energy future: multijunction photovoltaics, light-emitting diodes, and solar fuels.
The IDOL approach is a combination of experimental and computational research, focusing on the most device-relevant material form: thin films. Initially, we will restrict our search to the intriguing and still highly underexplored family of phosphosulfides (PSs). Later, we will extend our insights to other chemistries. From my preliminary investigation, many PSs should exhibit high mobilities and appropriate band gaps.
We will break the inverse design problem into logically connected steps: from application-specific figures of merit, going back to defect properties, generic optoelectronic properties, structure, growth conditions, and composition. We will exploit a unique combinatorial deposition system to grow candidate materials and characterize them using high throughput facilities at our host. For properties not experimentally accessible, we will employ first-principles calculations. This hybrid dataset will be analyzed step-by-step by human intelligence and machine learning to formulate design criteria and generate new materials with the desired properties. The discovered PS with the highest figures of merit will be incorporated into an actual photovoltaic device.
Champ scientifique
- natural sciencesphysical scienceselectromagnetism and electronicsoptoelectronics
- engineering and technologymaterials engineeringcoating and films
- natural sciencesphysical scienceselectromagnetism and electronicssemiconductivity
- natural sciencescomputer and information sciencesartificial intelligencemachine learning
- engineering and technologyenvironmental engineeringenergy and fuelsrenewable energysolar energyphotovoltaic
Programme(s)
- HORIZON.1.1 - European Research Council (ERC) Main Programme
Thème(s)
Régime de financement
ERC - Support for frontier research (ERC)Institution d’accueil
2800 Kongens Lyngby
Danemark