Projektbeschreibung
Inverser Designansatz zum Entwurf von Hochleistungsmaterialien für Sonnenenergieanwendungen
Der Fortschritt bei nachhaltigen Energietechnologien hängt in hohem Maße von der Entdeckung neuer, reichlich auf der Erde vorkommender Materialien ab, die über die beispiellose Fähigkeit verfügen, Ionen zu leiten, Reaktionen zu katalysieren und durch Licht erzeugte Ladungsträger zu transportieren. Das EU-finanzierte Projekt IDOL wird den traditionellen Materialentwicklungsprozess umkehren, um Materialien zu entdecken und zu erschaffen, die ausgezeichnete optoelektronische Eigenschaften und Bandlücken von mehr als 1,5 eV aufweisen. Die theoretischen und experimentellen Arbeiten werden sich zunächst auf Phosphosulfide konzentrieren und später auf andere Materialtypen ausgeweitet. Phosphosulfide mit den gewünschten Eigenschaften werden in verfügbare photovoltaische Bauelemente integriert.
Ziel
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.
Wissenschaftliches Gebiet
- 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
Schlüsselbegriffe
Programm/Programme
- HORIZON.1.1 - European Research Council (ERC) Main Programme
Thema/Themen
Finanzierungsplan
ERC - Support for frontier research (ERC)Gastgebende Einrichtung
2800 Kongens Lyngby
Dänemark