• defects;
  • DFTB;
  • interfaces;
  • quantum dots;
  • SiC


Thumbnail image of graphical abstract

Due to the favorable band offsets, SiC nanoparticles embedded in silica form a very interesting quantum dot (QD) system. It is possible to produce such QDs in a simple oxidation–carbonization–reoxidation process on Si wafers. This could thus enable production of Si based LED integrated into Si logic devices. However, the luminescence of these QDs, is quenched. This is attributed to defect-mediated recombination of electron–hole pairs, most probably at the SiC/SiO2 interface. We present tight-binding simulated annealing calculations, in order to construct models of SiC QDs in SiO2, with the aim of obtaining an overview of the possible defects at the SiC/SiO2 interface. We identify a number of recurring interface defects which can be attributed to C or Si rich conditions or general lattice mismatch relaxation. Similar to defects have been shown to be electrically active at the SiC/SiO2 interface in MOS structures. We find evidence for strained Si–Si bonds, which can act as recombination centers in isolated SiC QDs. The defect classes identified in this work can serve as the basis for future, high precision simulations of their electronic structure.

A 66-atom spherical SiC nanocrystal with a shell of SiO2 including –OH termination (66-sph-1 cluster, only QM zone shown; cf. Fig. 2 for key).