We study the optical and structural properties of nanomaterials and 2D materials based on numerical simulations combining electrodynamics and electronic structure approaches. Our aim is to explain and predict material properties in order to address fundamental and applied challenges.
Research in progress
Plasmonic response of metallic and semiconducting nanoparticles based on the discrete dipole approximation (DDA)
This research includes surface-enhanced molecule response (SERS, SEIRA), dual-band electrochromism, electronic energy loss spectroscopy (EELS), ...
Literature resources:
- A. Maho et al. Maho et al. "Solvothermally-synthesized tin-doped indium oxide plasmonic nanocrystals spray-deposited onto glass as near-infrared electrochromic films" Solar Energy Materials and Solar Cells 9 (2019) 110014
- M. Peleaz-Fernandez et al. Toward Laser-Induced Tuning of PlasmonicResponse in High Aspect Ratio Gold Nanostructures." Nanophotonics 2022
Spectroscopic responses of 2D materials and their derivatives based on density functional theory (DFT) and the semi-empirical (Tight-Binding) approach
This research includes simulations of optical and magnetic responses, STM fingerprints, ...
Literature resources:
- G. Dobrik et al. "Large-area nanoengineering of graphene corrugations for visible-frequency graphene plasmons". Nature Nanotechnology 17 (2022) 61
- A. Honet et al. "Semi-empirical many-body formalism of optical absorption in nanosystems and molecules". Carbon Trends 4 (2021) 100073
- F. Joucken et al. "Electronic properties of chemically doped graphene" Phys. Rev. Materials 3 (2019) 110301
Optical response of anisotropic heterostructures of 2D materials
This research includes the study of the role of anisotropy and the development of effective media theory.
Bibliographic resource:
Growth of 2D and carbon-based materials
This research includes the first steps in the growth of 2D graphene and BN layers and diamond surfaces.
Literature resources:
- N. Reckinger et al. "Restoring self-limited growth of single-layer graphene on copper foil via backside coating". Nanoscale 11 (2019) 5094
- P. Gaillard et al. "Growth of nitrogen-doped graphene on copper: Multiscale simulations". Surface Science 644 (2016) 102
Our group has developed the DDEELS software for the simulation of optical and EELS responses of nanosystems, based on the discrete dipole approximation (DDA).
Composition of the research team
Promoter (PI): Luc Henrard
Luc Henrard is also affiliated with the naXys and NISM (Research cluster HPC-MM).
Other members
Thesis topics
- Numerical simulations of optical properties and spectroscopic responses (EELS) of plasmonic systems: metallic and semiconducting nanoparticles, 2D materials, ...
- Numerical simulations of structural and electronic properties of carbonaceous and 2D materials: growth and spectroscopic signatures (STM, Raman)