Quantum size effect on dielectric function of ultrathin metal film: a first-principles study of Al(1 1 1).

Using first-principles calculations, we show manifestations of the quantum size effect in the dielectric function ε(2) of free-standing Al(1 1 1) ultrathin films of 1 monolayer to 20 monolayers, taking into account size dependent contributions from both interband and intraband electronic transitions. Overall the in-plane components (interband transition) of ε(2) increase with film thickness at all frequencies, converging towards a constant value. However, the out-of-plane components of ε(2) show a more complex behavior, and, only at frequencies less than 0.75 eV, increase with film thickness without convergence. This suggests that ultrathin films can possibly be used for low-loss plasmonics devices in the visible and ultraviolet range. Our findings may shed light on searching for low-loss plasmonic materials via quantum size effect.