We have used DFT implemented in the Spanish initiative for electronic simulations with thousands of atoms (SIESTA) with norm-conserving pseudopotentials in the semilocal form . The employed generalized gradient approximation (GGA) functional with Perdew-Burke-Ernzerhof (PBE) treats underlying exchange and correlation within the double zeta plus polarization (DZP) basis sets. We have used 20×20×1 Monkhrost pack scheme to perform Brillouin zone integration . The reciprocal space is expanded by using an energy cutoff of 350 Rydberg. The atomic relaxation is achieved when the force reached the value of 0.02 eV/Å using the standard conjugate-gradient (CG) technique. The convergence criteria for the energy of the self-consistent field is set to 1.0 × 10 -6 eV. The vacuum gap of 25 Å is used along the z-direction to prevent unnecessary interactions between the adjacent unit cells. The chemical stability is achieved by calculating and analyzing the formation ( ) and cohesive ( ℎ ) energies.