Photoluminescence, infrared, and Raman spectra of co-doped Si nanoparticles from first principles

Abstract

Co-doped silicon nanoparticles (NPs) are promising for the realization of novel biological and optoelectronic applications. Despite the scientific and technological interest, the structure of heavily co-doped Si NPs is still not very well understood. By means of first principles simulations, various spectroscopic quantities can be computed and compared to the corresponding experimental data. In this paper, we demonstrate that the calculated infrared spectra, photoluminescence spectra, and Raman spectra can provide valuable insights into the atomistic structure of co-doped Si NPs.