Optical Response Tuning of Compositional Heterodimers: a TDDFT Study

Abstract

In this work, we demonstrate through the state-of-the-art time-dependent density functional theory calculations the optical response tuning of Na-Al compositional heterodimers (two closely adjacent nanoparticles) in the size range of 0.50 to 1.50 nm and interparticle gap distances in the range of 0.25 to 1.0 nm. We show that size and metal disparity available in compositional heterodimers results in complex spectral features. We found rich optical features such as the huge spectral intensity enhancements and the entrance of new peaks with respect to the single Na and Al nanoparticles. We believe that our results may have implications for sensing and nanophotonics applications.