ULTRA-2DPK
Within Pillar 1 "Science of Excellence",
the Marie Skłodowska-Curie Actions program
aims to encourage the mobility of researchers
between countries, sectors and disciplines
on research projects and training programs. The main objective is to foster the career of researchers through the acquisition of new knowledge and skills.
Scientific description of the project
ULTRA-2DPK aims at elucidating the fundamental limits of power conversion efficiencies (PCE) of two-dimensional (2D) halide perovskites, to guide the optimization of 2DPK and 2DPK/3DPK solar cell devices, and to promote their development for solar power generation. (PKs), and promote their development for industrial applications. The growing demand for clean energy technologies in Europe requires the search for optoelectronic devices with low manufacturing costs and high PCE. 2DPKs offer promising avenues for the development of stable next-generation optoelectronics, including solar cells, light-emitting diodes, and broadcasting devices. In principle, understanding the physical mechanisms underlying transient electron flows and atomic motions in 2DPK-based systems is essential.
To this end, experiments based on ultrafast pump-probe spectroscopy are making excellent progress. However, computational strategies for non-equilibrium complexes that arise in such measurements are still lacking.
In this grant, a new first-principles methodology that fully accounts for electron-phonon and anharmonic dynamics will be developed. Recent advances in electronic structure and many-body theory approaches will be combined to study the thermal equilibrium and non-equilibrium optoelectronic properties of 2DPKs as a function of layer thickness. ULTRA-2DPK also focuses on transferring the experienced researcher's knowledge of finite temperature and many-body approaches to the host institute, as well as enhancing his general and research skills that will enable him to become a leading figure in his field.
The objectives of this project are fully in line with the European Union's goals of a sustainable solar energy ecosystem and the development of modern, low-cost optoelectronic technologies.
Themes: Materials science, materials engineering, condensed matter physics
Laboratory: Institut FOTON
Funding agency: European Commission, Horizon Europe Program
Single-beneficiary project
Winner of the MSCA grant: Marios ZACHARIAS, supervisor: Jacky EVEN
INSA Rennes budget: 211 754.88€
Duration: 24 months from May 01, 2023
Marios ZACHARIAS, 
winner
of the MSCA grant on the ULTRA-2DPK project,
talk about his project, interview with Patricia GAUTIER, European Project Manager COFUND – BIENVENÜE
Background
I am interested in exploring materials that can harness solar energy and convert it into electrical energy. I am from Cyprus, which is a sunny island that has consistent solar energy production throughout the year, similar to many European countries. I want to use my research to contribute to the development of solar energy technology in these areas.
As a computational physicist, I am responsible for developing new codes and physical theories that describe the properties of materials. I employ calculations to make initial observations and predictions, which my colleagues can then utilize to guide their experimental research. During my research career, I created a new methodology for accounting for the effects of temperature in material calculations. This is particularly significant in the context of solar cells, as temperature plays an important role in their optical absorption properties.
About ULTRA2DPK
My current focus is on studying new materials for solar cells, which are responsible for converting solar energy into electricity. While traditional solar cells are typically made of silicon, newer materials are emerging that offer better properties and are more cost-effective. In the context of the ULTRA-2DPK project, I am exploring alternative materials falling in the class of two dimensional metal halide perovskites. These materials are comprised of inorganic layers separated by molecules, offering new functionalities, device stability, and tunability of the optical properties. Machine learning has predicted that there are more than 500 possibilities to assemble these layers. My goal is to identify the most promising materials and understand the factors that impact their power conversion efficiencies in the thermal equilibrium and non-equilibrium regime after photoexcitation. Outputs of this project will help experimental colleagues to optimize functionalities of two dimensional metal halide perovskites in the lab.
This work will also serve at a fundamental level to better understand quantum mechanics, which more broadly will help to improve solar energy conversion efficiencies. As global policies aim to achieve net zero emissions and a low carbon economy by 2050, there is a critical need to improve the efficiency of solar energy conversion. This urgency has escalated due to recent events such as the COVID-19 pandemic, the recent summer heatwaves, and the Russia-Ukraine conflict.
Why Institut Foton?
The computational group at Foton institute has great expertise in exploring and optimizing solar cell properties, with a huge publication record in two or three dimensional halide perovskites. This will have a great impact in my training in this rapidly growing field as well as open the way for new collaborations with top-class scientists. Also, Jacky Even, my supervisor, is a leading figure in the field with, both theoretical and experimental, expertise in understanding sunlight conversion from perovskite materials. Working at the top level with Jacky Even will play an important role for the next step of my career.
Sources : https://msca-bienvenue.bretagne.bzh/temoignage/marios-zacharias-computational-physicist/