First Principles Investigation of Plasmon Excitation and Decay at Metal-Semiconductor Interface

We employ real-time time-dependent density functional theory (RT-TDDFT) to study the process of plasmon-induced charge transfer from a plasmonic metal nanoparticle to semiconductor surface at the interface. Using the recently-developed approach of propagating maximally-localized Wannier functions in RT-TDDFT, we describe out-of-equilibrium dynamics of the plasmon decay in the nano-particle and the resulting charge transfer at the interface. In this work we focus specifically on the plasmonic Ag₂₀nanocluster adsorbed on a hydrogenated silicon surface. We will discuss how the decay of plasmon excitation results in the energy transfer to the semiconductor.