Single-atom control of the optoelectronic response in sub-nanometric cavities

By means of ab-initio time dependent density functional theory calculations carried out on an prototypical hybrid plasmonic device (two metallic nanoparticles bridged by a one-atom junction), we demonstrate the strong interplay between photoinduced excitation of localized surface plasmons and electron transport through the single atom. Such an interplay is remarkably sensitive to the atomic orbitals of the junction. Therefore, we show the possibility of a twofold tuning (plasmonic response and photoinduced current across the juntion) just by changing a single atom in the device.