Post-doc : Development of a thermodynamic database on perovskites for solar cells H/F

CEA; Gif-sur-Yvette; Sur place; EUR 30 000 - 40 000; Plein temps

Résumé du poste

A prominent research organization in France is seeking a Post-doc for the development of a thermodynamic database on perovskites for solar cells. The role involves constructing thermodynamic models, conducting electronic structure calculations using Density Functional Theory, and optimizing manufacturing processes. Candidates should hold a PhD in Materials Science or a related field and have a strong understanding of thermodynamics and relevant analytical methods. The position is based in the Île-de-France region.

Responsabilités

• Develop and optimize a thermodynamic model for solar cell materials.
• Perform electronic structure calculations using DFT.
• Collaborate with laboratories on manufacturing processes.

Connaissances

Density Functional Theory (DFT)

Thermodynamics

CALPHAD method

Chemical stability analysis

Formation

PhD in Materials Science or related field

Outils

Differential Thermal Analysis

Calorimetry

Description du poste

Post-doc : Development of a thermodynamic database on perovskites for solar cells H/F

The French Alternative Energies and Atomic Energy Commission (CEA) is a key player in research, development and innovation in four main areas: defence and security, nuclear energy (fission and fusion), technological research for industry, and fundamental research in the physical sciences and life sciences.

Drawing on its widely acknowledged expertise, and thanks to its 16,000 technicians, engineers, researchers and staff, the CEA actively participates in collaborative projects with a large number of academic and industrial partners.

The CEA is established in ten centers spread throughout France.

Reference

2025-38450

Category

Materials, solid state physics

Contract

Postdoc

Job title

Post-doc : Development of a thermodynamic database on perovskites for solar cells H/F

Subject

Development of a thermodynamic database on perovskites for solar cells

Job description

The development of solar photovoltaic electricity generation requires the development of new materials for converting solar radiation into electron-hole pairs. Organic-inorganic hybrid perovskites (HOIPs) of the CsPbI3 type, with substitutions of Cs by formamidinium (FA) and/or methylammonium (MA) ions, have emerged as very promising materials in terms of performance and manufacturing.

Substitutions of Cs with elements such as Rb, Pb with Sn, and I with Br are also being considered to improve stability or performance. The synthesis and optimization of the composition of layers of such materials require a better understanding of their thermodynamic equilibrium properties and stability.

The objective is to construct a thermodynamic model of the Cs‑Rb‑FA‑Pb‑Sn‑I‑Br system. The approach uses the CALPHAD method, which focuses on building a database and an analytical formulation of thermodynamic potential capable of reproducing thermodynamic and phase diagram data. A critical review of the data in the literature will enable this database to be initialized and the data to be evaluated.

In order to feed the model with thermodynamic data on enthalpy of formation and heat capacity, electronic structure calculations using DFT (Density Functional Theory) post-processed by the quasi-harmonic approximation of quantum solid theory will be performed to calculate these properties and also provide structural data on these materials. If necessary, measurements may also be carried out using heat treatments, Differential Thermal Analysis and calorimetry.

Calculations will be performed using the database in order to optimize manufacturing processes and identify the most promising compositions.

The host laboratory (LM2T) based at ISAS (Institute for Analytical Sciences and Simulation for Low‑Carbon Energy) at CEA‑Saclay has extensive experience in this type of activity and has both experimental and computational resources at its disposal. For this project, it is working in collaboration with the CEA units based in Grenoble and Chambéry (DTS and DTNM), which develop solar cells.