Table 1. Cohesive Strength (eV/atom), Formation Energies (eV), and Band Gaps (eV) Calculated at Different Levels of Theory.
| system | CE vdW-DF | CE M06-L | formation energy M06-L | gap (vdW-DF) | gap (HSEH1PBE) |
|---|---|---|---|---|---|
| BP | –4.58 | –4.74 | –9.50 | 1.1 | 1.49 |
| H–BP | –3.74 | –3.75 | –15.0 | 3.89a | 4.80a (5.60 direct) |
| F–BP | –4.40 | –4.45 | –17.8 | 1.53 | 2.17 |
| BAs | –4.14 | –4.67 | –9.3 | 0.89 | 2.17 |
| H–BAs | –3.54 | –3.82 | –15.3 | 3.50a | 4.43a (5.15 direct) |
| F–BAs | –4.26 | –4.53 | –18.1 | 1.25 | 2.21 |
| HBPF | –4.10 | –17.0 | 4.28 | ||
| FBPH | –4.15 | –16.5 | 3.71 | ||
| HBAsF | –4.14 | –16.6 | 3.82 | ||
| FBAsH | –4.26 | –16.4 | 3.27 |
a
Indirect gap.