. 2023 Jun 20;13(27):18568–18604. doi: 10.1039/d3ra01370g

Lattice constants (a, in Å) and band gaps (BGs, in eV) of hexagonal GY (GY1) and Gra based on the theoretical information in the literature. Reproduced with permission from Ivanovskii.¹⁷ Copyright 2013, Elsevier Science Ltd.

Network	GY1	GDY
a	6.86^a^,^b; 6.89^c; 6.889^d; 6.86^f; 6.90^j	9.44^b; 9.464^d; 9.48^h; 9.37ⁱ
BG	1.2^a; 0.52^b; 0.46/0.96^c; 0.47/2.23^d; 0.47^j	0.53^b; 0.52/1.18^d; 1.22^e; 044/1.10^g; 0.46^h; 0.53ⁱ

Ref. 10, MNDO.

Ref. 78, FP-LCAO.

Ref. 91, VASP-PAW: GGA-PBE/HSE06.

Ref. 50, VASP: GGA-PBE/Crystal06: B3LYP.

Ref. 92, hybrid exchange–correlation functional.

Ref. 93, DMol3.

Ref. 94, ABINIT-YAMBO: LDA/G.

Ref. 19, VASP-PAW: GGA/PBE.

ⁱ

Ref. 95, CASTEP: GGA/PBE.

Ref. 96, VASP.

Lattice constants (a, in Å) and band gaps (BGs, in eV) of hexagonal GY (GY1) and Gra based on the theoretical information in the literature. Reproduced with permission from Ivanovskii.17 Copyright 2013, Elsevier Science Ltd.