Table 1 Structural parameters and cohesive energies of puckered and buckled phosphorene and arsenene.
From: Electronic and optical properties of the buckled and puckered phases of phosphorene and arsenene
Structure | Cohesive energy (eV/atom) | Lattice constant (Å) | Bond length | Bond angle | |
|---|---|---|---|---|---|
a | B | ||||
Black (Puckered) phosphorene | − 2.954 | 4.62 | 3.29 | 1:2.22 | 1: 95.93 |
2: 2.25 | 2: 104.15 | ||||
d = 2.10 | |||||
Blue (Buckled) phosphorene | − 2.917 | 3.27 | 3.27 | 1: 2.26 | 1: 92.92 |
d = 1.23 | |||||
Bulk phosphorus | − 3.198 | 4.37 (b4.37) | 3.31 (b3,31) | 1: 2.22 | 1: 96.37 |
c = 10.47 | 2: 2.27 | 2: 101.91 | |||
(bc = 10.36) | |||||
Puckered arsenene | − 3.481 | 4.76 (c 4.76) | 3.68 | 1: 2.50 | 1: 94.68 |
c3.67 | 2: 2.49 | 2: 100.76 | |||
d = 2.39 | (c1: 94.64 | ||||
(c1: 2.501 | 2: 100.80) | ||||
2: 2.485) | |||||
Buckled arsenene | − 3.516 | 3.60 (c 3.607) | 3.60 | 1: 2.50 | 1: 92.10 |
(c1: 2.503) | (c92.22) | ||||
d = 1.39 | |||||
Bulk arsenic | − 3.345 | 3.75 (a3.7598) | 3.75 | 1: 2.51 | 1: 96.66 |
c = 10.44 | |||||
(ac = 10.5475) | |||||
