Since the structural stability and nature of chemical bonds are closely related, we analyze Mulliken charge density to understand the bonding mechanism. There is a clear display of surface charge distribution index in the monolayer (Fig. ). The red and blue colors represent the lowest and highest electron density regions, respectively. Both the iso-surface charge distribution and 2D valence charge contour plots confirm the higher charge distribution around nitrogen atom as compared to other atoms. This also elucidates the highest ionization energy of nitrogen as appeared in h-BN monolayer . The careful charge density analysis shows that there is a considerable overlap of electronic wave functions due to shared electrons between B and N. Such a directional bond indicates the presence of covalent bonding in good agreement with previous report . A similar configuration between C and B atoms indicates the covalent nature of bonding. The iso-surface (Fig. ), which displays the charge sharing between B and C, and B and N atoms, also supports this fact. On the other hand, the deformed dumb-bell shapes of counter lines around the N and C atoms indicate the sharing and transferring of charges suggesting the partly ionic and covalent bonding.