Band gap tuning of defective silicon carbide nanotubes under external electric field: Density functional theory

We have theoretically investigated the effect of applying longitudinal and transverse electric field on silicon carbide nanotubes with different orientations of Stone Wales defects. We found that each type of Stone Wales defects maintained different formation energy. We have also successfully proved that the orientation of Stone Wales defects in silicon carbide nanotubes response quite differently upon applying external electric field, whereas, two important and interesting phenomena were observed. First, the semiconductor-metal phase transition occurred in silicon carbide nanotubes as well as the three types of Stone Wales defects. However, clear band gap variations were observed in all silicon carbide nanotubes under study. Second, the band gap variations in pristine silicon carbide nanotubes and nanotubes with different orientations of Stone Wales defects have the same trend, even though all silicon carbide nanotubes have clear band gap values under different strengths of the applied external electric field. However, band gap tuning under longitudinal electric field is less significant compared to band gap tuning under the transverse electric field. (C) 2019 Published by Elsevier B.V.