High-Throughput Study of Compositions and Optical Properties in Heavily Co-Doped Silicon Nanoparticles

Abstract

The application of silicon nanoparticles (Si NPs) is very promising in various emerging technologies and for fundamental quantum studies of semiconductor nanocrystals. Heavily boron and phosphorus codoped fluorescent Si NPs can be fabricated with diameters of a few nanometers. However, very little is understood about the structure and origin of the fluorescence of these NPs. In this work, we perform a systematic time-dependent density functional study of hundreds of codoped Si NPs representing millions of configurations. We identify the most stable dopant configurations and a correlation between these configurations and their optical gaps. We find that particular dopant configurations result in emission in the second biological window, which makes these nanoparticles viable for deep-tissue bioimaging applications.