Fig 2. a) Density of States (DOS) plot and b) band structure for the pristine silicene monolayer
The defective silicene structures were created by removing one atom (atom 20) from the pristine silicene in case of the single vacancy silicene system and by rotating one of the Si-Si bonds (atom 20 and atom 21) by 90o for the Stone-Wales defective system. The relaxed configurations of these defective structures can be seen in Fig 3.