Thermoelectricity in metal-organic perovskites: recycling waste energy heat as electricity

Información del proyecto

THERMOH

Identificador del acuerdo de subvención: 101018714

DOI

10.3030/101018714

Proyecto cerrado

Fecha de la firma de la CE 22 Abril 2021

Fecha de inicio 1 Enero 2022

Fecha de finalización 31 Diciembre 2023

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 191 149,44

Aportación de la UE

€ 191 149,44

Coordinado por

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Switzerland

Periodic Reporting for period 1 - THERMOH (Thermoelectricity in metal-organic perovskites: recycling waste energy heat as electricity)

Período documentado: 2022-01-01 hasta 2023-12-31

Resumen del contexto y de los objetivos generales del proyecto

The project focuses on metal halide perovskites, with particular attention to lead-free compounds: a promising eco-friendly alternative for energy harvesting technologies, particularly in solar cells. Metal halide perovskites exhibit polymorphism with different phases coexisting at room temperature. The research delves into the thermodynamic stability between different structures, utilizing first-principles thermodynamics and exploring phase transitions. This research addresses the broader issue of sustainable and efficient energy solutions, emphasizing the importance of metal halide perovskites in achieving these goals. The overall objective is to understand and improve these materials' mechanical stability and practical deployment, contributing to the advancement of eco-friendly energy technologies, analyzing their thermal properties for potential application as thermoelectric devices.

Trabajo realizado desde el comienzo del proyecto hasta el final del período abarcado por el informe y los principales resultados hasta la fecha

Throughout the project, we focused on enhancing the theoretical understanding of CsSnI3, a metal halide perovskite. A significant breakthrough was achieved with the development of a novel method that integrates long-range interactions within machine learning force fields. This advancement was pivotal in accurately modeling the material's behavior. The research, as detailed in the paper, provided deeper insights into the polymorphism and thermodynamic stability of CsSnI3. These findings are vital for exploring its potential in eco-friendly solar cell applications. The results, emphasizing the importance of sustainable energy solutions, were disseminated at various scientific events, including Psi-K 2022, APS March Meeting 2023, Total Energy and Forces International Workshop, and the Advanced School on Quantum Espresso in Pavia, showcasing the project's significant progress and impact in the field of energy materials.

Avances que van más allá del estado de la técnica e impacto potencial esperado (incluida la repercusión socioeconómica y las implicaciones sociales más amplias del proyecto hasta la fecha)

The project represents a significant advancement beyond the current state of the art in the field of energy materials. By developing a novel method that integrates long-range interactions within machine learning force fields for CsSnI3, it has opened new avenues for accurately simulating and understanding metal halide perovskites. The expected results by the end of the project include a comprehensive understanding of CsSnI3's properties and its potential application in eco-friendly solar cells. This research has substantial socio-economic impacts, offering a sustainable alternative for energy production. The wider societal implications include promoting environmental conservation and influencing future research and development in renewable energy technologies.

A representation of the thermal fluctuations in metal halide perovskites (CsSnI3)