Table 1. Optimized P–B distances (Å), BE binding energies (eV) and band bap of various BH3 adducts of pyramidal P donors. In the case of phosphorene Pn, different BH3 surface coverages have been considered.
Model | P–B dist. | BE | Band gap |
(CH3)3P·BH3 | 1.91 | –1.61 | |
P3P·BH3 | 1.96 | –1.15 | |
Pn·0.031(BH3) | 2.00 | –0.60 | 2.32 |
Pn·0.062(BH3) | 2.00 | –0.58 | 2.42 |
Pn·0.125(BH3) | 2.02 | –0.51 | 2.61 |
Pn·0.250(BH3) | 1.98/2.11 | –0.46 | 2.70 |
P4·BH3 | 2.08 | –0.32 |