Ph.D. Student (M/F) – Theoretical Study of Atomic Diffraction Spectroscopy of Two-Dimensional Materials

CNRS - National Center for Scientific Research; France; Sur place; EUR 21 000 - 26 000; Plein temps

Résumé du poste

The CNRS - National Center for Scientific Research invites applications for a PhD position in the Institute of Materials Physics and Chemistry (IPCMS) in Strasbourg. The successful candidate will develop theoretical models and perform numerical simulations to predict diffraction properties of fast atoms on graphene and other 2D materials, working closely with an experimental group in Belgium.

Research will combine quantum-mechanical simulations, TDDFT methods, and model validation against

Connaissances

Numerical simulations

Quantum mechanics

Data analysis

Scientific writing

Formation

Master's degree in Physics

Outils

DFT

TDDFT

Description du poste

Organisation/Company CNRS Department Institut de physique et chimie des matériaux de Strasbourg Research Field Physics Physics » Solid state physics Physics » Surface physics Researcher Profile First Stage Researcher (R1) Application Deadline 26 Oct 2026 - 23:59 (UTC) Country France Type of Contract Temporary Job Status Full-time Hours Per Week 35 Offer Starting Date 1 Dec 2026 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No

Offer Description

The thesis research will be conducted at the Institute of Materials Physics and Chemistry in Strasbourg (IPCMS), within the Q-Dyno team ( https://www.ipcms.unistra.fr/equipe/dynamique-quantique-theorique-dyno/ ) of the Department of Nonlinear Optics (DON). The work will involve developing theoretical models and performing numerical simulations to predict the diffraction properties and interaction mechanisms between fast atoms and two-dimensional materials. The theoretical work will be conducted in close collaboration with the experimental team at UCLouvain in Belgium, ensuring a continuous exchange between model predictions and their experimental validation.
The IPCMS laboratory is located on the Cronenbourg campus, which is easily accessible by public transportation (tram and bus) as well as via the Eurométropole's bike paths. The campus offers a pleasant work environment that includes a university cafeteria and sports facilities.

In a recent article published in Physical Review Letters (Phys. Rev. Lett. 135, 263403 (2025)) and highlighted by the journal editors for its exceptional originality (DOI: 10.1103/Physics.18.s166), we developed a novel spectroscopic technique capable of probing atom–surface interactions with unprecedented precision.

In this combined theoretical and experimental study, a beam of fast hydrogen atoms was transmitted through a graphene sheet, a two-dimensional material consisting of a single layer of carbon atoms arranged in a hexagonal lattice. As the atoms traversed this ultrathin membrane—or, more precisely, as their associated matter waves propagated through it—they generated diffraction patterns analogous to the interference patterns produced when light passes through an optical grating. These diffraction images directly reveal the structural quality, crystallinity, and purity of the graphene while simultaneously providing quantitative information about the interaction between hydrogen atoms and the surface.

Interpreting the experimental observations required a detailed comparison with theoretical calculations describing the atom–surface interaction potential. Only state-of-the-art quantum mechanical simulations based on density functional theory (DFT) were able to quantitatively reproduce the experimental results. This excellent agreement demonstrates the remarkable sensitivity of the technique, which is capable of detecting extremely subtle variations in atom–surface interactions. Beyond its fundamental interest, this approach opens a new avenue for probing materials at the atomic scale using neutral atoms rather than charged particles such as electrons, with the major advantage of causing only minimal perturbation to the systems under investigation.

Building on these results, the proposed Ph.D. project aims to develop the theoretical tools required to investigate other two-dimensional insulating materials in close collaboration with the experimental group of Xavier Urbain (Université catholique de Louvain, Belgium) and with Raj Sinha-Roy (Université Claude Bernard Lyon 1) on the theoretical and numerical simulation aspects. The objective is to analyze how both the nature of the material and the choice of incident projectile (beyond hydrogen) influence the diffraction patterns, thereby providing highly accurate information on atom–surface interaction potentials. Particular attention will also be devoted to inelastic processes, which will be investigated using time-dependent density functional theory (TDDFT). This work will pave the way toward a more comprehensive understanding of the interaction mechanisms between fast atoms and two-dimensional materials.