Ab-initio investigation of nanomaterials
Contacts: Davide ROMANIN
Keywords: Density Functional Theory, GW, Van der Waals materials, carbon materials, low-dimensional materials, electron-phonon, anharmonicity
In our research, we delve into the fundamental properties of materials, using the power of theoretical physics, theoretical chemistry and numerical simulations to understand their behavior at the atomic and nanoscopic levels. It's like having a virtual microscope that allows us to explore the foundations of the future!
Whether exploring the particular behavior of electrons in nanodevices, understanding the quantum effects that govern materials, or designing innovative structures such as 2D materials and van der Waals heterostructures, our team is at the cutting edge of the theoretical and numerical exploration of these properties.
Think of it as a quest to discover the perfect ingredients for the next generation of electronic devices. We investigate how materials conduct electricity, interact with light, and even influence heat transfer on scales invisible to the human eye.
It's not just numerical simulations: it's about shaping the materials that will power tomorrow's technology!
Flagship Projects:
- The TyLDE project (2024-2027), founded by the Agence Nationale de la Recherche, by exploiting first-principle simulations, the project aims to understand the correlation between the topology of electrons/phonons, the low dimensionality of materials and their energy applications;
- The TUNNE2D project (2021-2025), founded by the Agence Nationale de la Recherche, highlights our collaboration with four academic partners (IEMN, CINTRA, C2N, CP2M) specialized in the growth and characterization of materials, manufacturing and simulation of devices. This strategic collaboration aims to explore the potential of two-dimensional transition metal dichalcogenides (DMTs) for tunneling devices. The project's original approach, exploring the use of single-source precursors in close collaboration with CP2M, demonstrates the synergy between the partners' skills to overcome the current limitations of tunneling devices;
- The 2D-ON-DEMAND project (2020-2024), founded by the Agence Nationale de la Recherche, explores the possibilities offered by the creation of heterostructured van der Waals structures based on 2D materials. This innovative initiative brings together five research teams, including three academic teams from C2N, two from LPICM, an institutional team from CEA-LICSEN, and an industrial team from Thales Research & Technology. This diverse collaboration strengthens our ability to make decisive contributions at both the fundamental and applied level, leveraging complementary expertise in synthesis, advanced experimental characterization, and theoretical modeling;
Fundings:
