Design rules for Novel Organic photoVoltaics from natural phOtosystems through computational modelling

Descripción del proyecto

Estudio de la fotosíntesis para mejorar las celdas fotovoltaicas

La lucha contra el cambio climático requiere tecnologías innovadoras de energía verde que evolucionen continuamente para apoyar la transición hacia convertidores de energía más sostenibles y eficientes. En el proyecto DeNOVO, que cuenta con el apoyo de las acciones Marie Skłodowska-Curie, se pretende desarrollar convertidores moleculares de energía solar eficientes, así como avanzar en la tecnología de las celdas fotovoltaicas inspirándose en la fotosíntesis y sus mecanismos de alto rendimiento. El equipo del proyecto empleará algoritmos informáticos pioneros para comprender y optimizar los procesos cuánticos intrínsecos que subyacen a la conversión de la energía solar en energía fotoquímica, tanto en sistemas naturales como artificiales. Estos nuevos conocimientos fundamentarán el diseño de materiales avanzados y arquitecturas fotovoltaicas orgánicas mejoradas.

Objetivo

Through photosynthesis, nature has mastered the process of harvesting solar energy and converting it into vital chemical products. Carefully constructed assemblies of light-absorbing molecules, such as chlorophylls, collect light energy from the sun to generate excited species (called excitons) that can spread out among different molecules. These extended excitons travel very efficiently to specific locations where they break into charges, driving photosynthesis. What secrets enable nature to carry out these tasks so efficiently, and how can we draw inspiration from them?
Among the materials used for artificial solar energy conversion, organic solar cells made of carbon and hydrogen follow similar steps to natural photosystems and offer practical advantages: chemical tunability, flexibility, and transparency. These low-cost materials can make clean energy more widely accessible and help combat dangerous climate change. Yet, efficient molecular solar energy converters require better design strategies. DeNOVO applies state-of-the-art computation to understand and optimize the primary electronic steps in molecular photovoltaics, drawing insights from evolution's exquisite molecular design.
In synergy with the host group, which offers training on advanced multiscale algorithms, I will develop a novel method to simulate the entire process, from light absorption to charge separation, in complex systems spanning a wide range of time scales. I will model energy conversion in both well-studied and new photosystems and will implement natural system features (e.g. well-controlled morphology, reduced interfacial volume) in simplified photovoltaic architectures. These design strategies should enhance morphological stability, boost charge separation driven by enhanced quantum delocalization, and reduce energy losses. The long-term goal is to develop scientific knowledge that can support decision-making in technology development and mainstreaming of new renewable energy sources.