Mulliken population analysis for the internal charge distribution in surface-functionalized BP monolayer (in unit of e). Cl(Br)B/P indicates the Cl(Br) bonded directly to B/P atom. The charge transfer ΔQ between BP monolayer and Br/Cl species is presented in the last column.
| Model | s | p | Total | Charge | ΔQ | |
|---|---|---|---|---|---|---|
| BP | B | 0.98 | 2.48 | 3.45 | −0.45 | — |
| P | 1.35 | 3.20 | 4.55 | +0.45 | ||
| Cl–BP–Cl | ClB | 1.91 | 5.24 | 7.15 | −0.14 | +0.39 |
| B | 0.99 | 2.26 | 3.25 | −0.25 | ||
| P | 1.49 | 2.87 | 4.36 | + 0.64 | ||
| ClP | 1.95 | 5.30 | 7.25 | −0.25 | ||
| Cl–BP–Br | ClB | 1.91 | 5.24 | 7.15 | −0.15 | +0.28 |
| B | 1.00 | 2.22 | 3.22 | −0.23 | ||
| P | 1.53 | 2.96 | 4.49 | +0.51 | ||
| BrP | 1.92 | 5.21 | 7.13 | −0.13 | ||
| Br–BP–Cl | BrB | 1.89 | 5.14 | 7.03 | −0.03 | +0.28 |
| B | 1.04 | 2.31 | 3.35 | −0.35 | ||
| P | 1.50 | 2.87 | 4.37 | +0.63 | ||
| ClP | 1.95 | 5.30 | 7.25 | −0.25 | ||
| Br–BP–Br | BrB | 1.90 | 5.14 | 7.04 | −0.03 | +0.18 |
| B | 1.05 | 2.27 | 3.32 | −0.32 | ||
| P | 1.55 | 2.95 | 4.50 | +0.50 | ||
| BrP | 1.93 | 5.21 | 7.14 | −0.14 |