Electronic and magnetic properties of zigzag silicene nanoribbons with Stone–Wales defects

The structural, electronic, and magnetic properties of zigzag silicene nanoribbons (ZSiNRs) with Stone–Wales (SW) defects were investigated using first-principles calculations. We found that two types of SW defects (named SW-Ι and SW-ΙΙ) exist in ZSiNRs. The SW defect was found to be the most stable at the edge of the ZSiNR, independently of the defect orientation, even more stable than it is in an infinite silicene sheet. In addition, the ZSiNRs can transition from semiconductor to metal or half-metal by modifying the SW defect location and concentration. For the same defect concentration, the band structures influenced by the SW-Ι defect are more distinct than those influenced by the SW-ΙΙ when the SW defect is at the edge. The present study suggests the possibility of tuning the electronic properties of ZSiNRs using the SW defects and might motivate their potential application in nanoelectronics and spintronics.