DFT results of the structural and interfacial properties of optimized SLW and DLW between BLBN.
| SLW/BLBN | DLW/BLBN | ||||||
|---|---|---|---|---|---|---|---|
| External electric field Eext (V Å−1) | 0.0 | 0.1 | 0.2 | 0.3 | 0.0 | 0.1 | 0.2 |
| E int (eV) | −1.96 | −2.04 | −2.18 | −2.78 | −0.6 | −1.43 | −1.62 |
| d O–H (Å) | 0.97 | 0.99 | 1.0 | 1.02 | 1.0 | 1.01 | 1.03 |
| Deformation (BN) (Å) | 0.13 | 0.15 | 0.15 | 0.14 | 0.8 | 0.97 | 0.96 |
| Electrical dipole (pz) (debye) | 4.5 | 8.3 | 12.3 | 28.3 | 0.07 | 4.6 | 9.6 |
| Pressure (GPa) | 0.24 | 0.18 | 0.12 | 0.09 | 0.42 | 0.28 | 0.09 |
| Bandgap (eV) | 4.3 | 4.23 | 4.3 | 4.3 | 4.5 | 3.4 | 3 |
| Water net charge (|e|) | −0.19 | −0.22 | −0.3 | −0.39 | −0.11 | −0.19 | −0.28 |