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.

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