Figure 2: Electronic density of states and charge density plot of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) for congurations with isolated (1+1″) C atoms and dimers (2″) in C2B8N8 (x= 0.22). (a) density of states, and charge density plots of (b) HOMO and (c) LUMO states of 1+1″ conguration. (d) density of states, and charge density plots of (e) HOMO and (f) LUMO states of 2″ conguration. (g) Schematic of the formation of bonding and antibonding states from the C/B and C/N defect states in 1+1″ conguration. EF denotes the Fermi energy and the dotted line at 0 is the vacuum level. Here, C= yellow, B= green and N= blue.

Figure 2: Electronic density of states and charge density plot of Highest Occupied
Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO)
for congurations with isolated (\1+1″) C atoms and dimers (\2″) in C2B8N8 (x=
0.22). (a) density of states, and charge density plots of (b) HOMO and (c) LUMO
states of \1+1″ conguration. (d) density of states, and charge density plots of (e)
HOMO and (f) LUMO states of \2″ conguration. (g) Schematic of the formation
of bonding and antibonding states from the C/B and C/N defect states in \1+1″
conguration. EF denotes the Fermi energy and the dotted line at 0 is the vacuum
level. Here, C= yellow, B= green and N= blue.