Table 1 Layer Thickness (LT: Å), total energy (E: meV/atom) relative to α-P and energy band gaps (Eg: eV) for different phosphorene allotropes simulated from both DFT and HSE method.
From: Five low energy phosphorene allotropes constructed through gene segments recombination
system | LT | E-DFT | E-HSE | Eg-DFT | Eg-HSE |
|---|---|---|---|---|---|
α-P | 2.126 | 0 | 0 | 0.781 | 1.533 |
α -P bilayer | 7.711 | −46 | — | — | — |
Hittorfene | 9.344 | −58 | — | — | — |
η-P | 3.484 | 38 | 56 | 0.913 | 1.721 |
θ-P | 3.541 | 15 | 33 | 1.183 | 1.995 |
G1-P | 3.478 | −9 | −4 | 0.707 | 1.491 |
G2-P | 3.464 | 14 | 33 | 1.124 | 1.931 |
G3-P | 3.439 | 41 | 58 | 1.162 | 1.977 |
B1-P | 3.497 | 17 | 34 | 0.761 | 1.526 |
B2-P | 3.492 | 34 | 52 | 0.899 | 1.791 |
