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

Bálint Somogyi, René Derian, Ivan Štich, Adam Gali

Research output: Contribution to journalArticle

8 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)27741-27750
Number of pages10
JournalJournal of Physical Chemistry C
Issue number49
Publication statusPublished - Dec 14 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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