Chimie Théorique Inorganique

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Materials For Energy (and information)


Our research activity is dedicated to the understanding of chemical and physical properties of inorganic, organic and hybrid organic/inorganic materials dealings with energy (conversion and storage) and information (data storage) technologies. Our strategy mainly relies on state-of-the-art methods from computational materials science, especially density functional theory (DFT), to describe the electronic structure of our systems and related macroscopic properties of the materials or the devices that are envisioned. Importantly, we maintain a close collaboration with experimentalists and dedicate an important part of our efforts to the interpretation of various spectroscopies (NMR, EELS, etc.).


Our activity falls into three categories.

Electronic and vibrational structure of thermoelectric materials

Thermoelectric materials possess the ability to convert temperature differences to electricity. They are expected to play an important role in the future repartition of energy production. (...)

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Hybrid organic-inorganic halide perovskites

Hybrid organic-inorganic halide perovskites

Hybrid perovskites have become a “hot topic” in the last few years, primarily due to their undeniable breakthrough in photovoltaic research and development. Currently, the most popular hybrid (...)

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Magnetic materials and multiferroics

Magnetic materials and multiferroics

Our research activity is devoted to a new class of multi-functional magnets called multiferroics, where magnetism and ferroelectricity are strongly coupled together. For instance, applying (...)

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