supplementary material

The supplementary material provides the models of pristine h-BNQDs and variation of HOMO-LUMO gap with different size; models, formation energy per C atom and projected density of states for different distribution configurations concerning carbon-based defects; the energies of the spin-active defects for the singlet state, the triplet state, and the difference between the them; spectral map of various color centers in h-BN matrix; charge-transfer index of C2, C4, C6, and C8; the spin-resolved energy level diagrams of VB− defect models under D3h point group.