P1: Electron-Plasmon Interactions in Nanostructures and Low-Dimensional Materials from TDDFT and MBPT

Supervision:Angel Rubio, Johannes Lischner, Thomas Frauenheim

Motivation and state of the art:

The interaction of electrons with plasmons plays a fundamental role in condensed matter physics and nanoscience with applications  ranging from photovoltaics and photocatalysis to biomedicine and single molecular spect5roscopy. However, obtaining a detailed understanding of electron-plasmons interactions in nanomaterials is very challenging and requires consideration of multiple time and length scales.

Own work:

Using the GW plus cumulant approach, we calculated the properties of plasmon satellite features in electron spectral functions of nanomaterials, such as doped graphene, nanowires and two-dimensional electron gases. Using time-dependent density functional theory, we simulated the absorption of light by localized surface plasmon excitations in realististic large metallic nanoparticles and demonstrated the importance of the atomic structure.

Aims and work plan:

Employing a combination of many-body perturbation theory and time-dependent density-functional theory, we plan to study the decay of plasmon into energetic or “hot” electrons and holes in metallic nanoparticles. The results of this study will guide the design of nanoplasmonic energy conversion devices. We will also study electron-plasmon interactions in two-dimensional materials, such as graphene, boron nitride and transition-metal dichalcogenides (metallic/insulator heerostructures). Computed electron-plasmon coupling strength will serve as input into theories of plasmon-mediated superconductivity in P2. Further collaboration with P5 on excited state carrier dynamics and P7 on charge and energy transfer at surfaces will help to derive a more quantitative understanding of electro-plasmon interaction processes.