Fig 1

(a) Triazine-CN and BN heterojunction (3CN@BN); (b) Heptazine-CN and BN heterojunction (7CN@BN); (c) Fluorinated triazine-CN and BN heterojunction (3CN-F@BN); and (d) Fluorinated heptazine-CN and BN heterojunction (7CN-F@BN) top and side views of fully optimized monolayer structures, where blue represents C, gray represents N, gray represents B, green represents F, and white represents H; (e) Binding energies of eight CN@BN materials; (f) Centroid distances between CN and BN for eight CN@BN materials. Color online."

Fig 2

(a) Dipole moments at the BN and CN ends of the 3CN@BN structure; (b) Dipole moments and the angle between them at the CN and BN ends of the triazine CN@BN series heterojunctions; (c) Dipole moments and the angle between them at the CN and BN ends of the heptazine CN@BN series heterojunctions; (d) IGMH analysis diagram of the 7CN@BN structure; (e) ESP diagram of the 7CN@BN-Ⅰ structure; (f) Probability distribution of atomic electrostatic potential at the CN and BN ends of the triazine CN@BN series heterojunctions; (g) Probability distribution of atomic electrostatic potential at the CN and BN ends of the heptazine CN@BN series heterojunctions."

Fig 3

(a) HOMO and LUMO orbital energy levels of several materials; (b) Band gaps of several materials; (c) ODI values of several materials; (d) ELF isosurface diagram of 3CN@BN (isosurface value is 0.5 a.u.)."

Fig 4

(a) Absorption spectra of several materials; (b) Charge transfer probability distribution of the first 30 excited states for the triazine CN@BN series materials; (c) Charge transfer probability distribution of the first 30 excited states for the heptazine CN@BN series materials; (d) Electron-hole recombination distance for the triazine CN@BN series materials; (e) Electron-hole recombination distance for the heptazine CN@BN series materials; (f) Gibbs free energy barriers for electron transfer and electron recombination of several materials; (g) HDI and EDI values for the triazine CN@BN series materials; (h) HDI and EDI values for the heptazine CN@BN series materials."

Fig 5

(a) Charge transfer probability distribution of the first 30 excited states between triazine CN@BN series materials and oxygen; (b) Charge transfer probability distribution of the first 30 excited states between heptazine CN@BN series materials and oxygen; (c) Vertical excitation energy of several materials with oxygen at different excited states; (d) Adsorption energy of CN@BN materials with different oxygen intermediates; (e) Reaction rate of energy transfer process between heptazine series materials and oxygen; (f) Reaction rate of energy transfer process between triazine series materials and oxygen."

Fig 6

(a) Singlet-triplet energy levels of the first 30 excited states for triazine CN@BN material; (b) Singlet-triplet energy levels of the first 30 excited states for heptazine CN@BN material; (c) ΔEST of ten materials; (d) HOMO-LUMO orbital overlap integrals of ten materials; (e) < S0|Hso|T1 > of ten materials; (f) < S1|Hso|T1 > of ten materials; (g) CDD diagram of the T1 state for 7CN-Cl@BN; (h) Charge transfer amounts of the T1 state for ten materials; (i) Δr values of the T1 state for ten materials."

Fig 7

Presents several key aspects of the H2O2 production process catalyzed by the CN@BN material. Panel (a) shows a schematic diagram illustrating the process based on the 1O2 pathway. Panel (b) depicts the structures of two oxygen adsorption sites in the heptazine CN@BN-Cl material. Panels (c) and (d) outline the Gibbs free energy barriers for reaction pathways associated with triazine and heptazine series materials, respectively. Panel (e) compares the Gibbs free energy difference between monomer and heterojunction singlet-triplet states in the CN/BN material. Finally, panel (f) presents the RMSD values reflecting structural differences between singlet and triplet states in the CN@BN material."