3. Results and discussion

3.1 Pristine and Defective Silicene

The pristine silicene monolayer made up of 32 atoms was relaxed and the relaxed configuration can be seen in Fig. 1. As seen in Fig. 1, the silicene monolayer consists of repeating six-membered hexagonal rings made up of Si-Si bonds of length 2.27 Å. A slight periodic buckling can be observed in the structure which is caused due to the Si-Si hybridization in silicene being a mix of sp2 and sp3. [50] and was measured to be 0.44 Å. This mixed hybridization can also be seen in the measured Si-Si bond angle i.e. 116o which lies between the bond angles of sp2 (120o) and sp3(109.47o) hybridized structures. The buckling can also be explained through the pseudo Jahn-Teller instability that exists in each of the planar six-membered rings in silicene [50, 51].