Non-Linear Dynamics of Plasmon Excitation at Metal-Semiconductor Interfaces from First Principles Theory

We apply first-principles electronic structure calculation to study the process of plasmon-induced charge transfer that takes place between a plasmonic metal nanoparticle and semiconductor surface. Through analysis of the time-dependent maximally localized Wannier functions in real-time time-dependent density functional theory, we describe the excited behavior of the plasmon and the resulting effect on the interface. In this work we focus specifically on the plasmonic Ag20 nanocluster interfaced with a hydrogenated silicon surface.