Ab Initio Study of functionalized 1 nm Silicon Nanoparticles

Functionalization of silicon nanoclusters reveals electronic and optical phenomena that can be utilized in a range of applications, including optical sensing, biological imaging and optoelectronic devices. Using density functional theory calculations, light-absorption and luminescence processes are modelled at the quantum mechanical level. In this study, a number of chemical functional groups are attached to the surface of silicon quantum dots (Si-QDs) of ~1 nm diameter via either C₄H₈ or C₈H₁₆ alkane chains. In these results, the impact of the functional groups upon the electronic structure and optical absorption spectra of composite systems depend upon the chemical nature of the functional group and the alkane chain length.