Electronic and transport properties of nitrogen and boron doped zigzag silicon carbide nanoribbons: First principle study

We have performed a theoretical ab-initio calculation for the stability and electronic properties of pristine as well as Boron and Nitrogen doped zigzag silicon carbide Nanoribbons (ZSiCNR). We observed that the boron and nitrogen atoms energetically prefer to be localized at the edges of the nanoribbons. However, boron preferentially substitutes at silicon site and nitrogen prefers to occupy carbon site. The energy calculation reveals that the nitrogen substitution is the most preferred configuration in terms of stability. The substitution of boron and nitrogen impurity atom transforms narrow band gap semiconductor to metallic systems at most of doping sites.

Automated summary

The theoretical ab-initio calculation shows that nitrogen substitution is the most stable configuration in Boron and Nitrogen doped zigzag silicon carbide nanoribbons. Boron and nitrogen atoms energetically prefer to be localized at the edges of the nanoribbons. Doping with boron and nitrogen impurity atoms transforms narrow band gap semiconductors into metallic systems at most doping sites.