Structural and energetic parameters of the ZnO monolayer with different functionalizations: binding energy E_b (eV), Zn–O–Zn bond angle ∠Zn–O–Zn (°), buckling height Δh (in Å), and the F–Zn, F–O, Zn–O, and H–O bond lengths are denoted as d_F–Zn, d_Zn–O, d_H–Zn, d_F–O, and d_H–O (in Å), respectively.

Configurations	E b	∠Zn–O–Zn	Δh	d Zn–O	d F–Zn	d H–Zn	d F–O	d H–O
Pristine	—	120	0.002	1.876	—	—	—	—
Half-hydrogenated	1.669	99.451	1.008	2.129	—	—	—	0.984
Full-hydrogenated	2.172	99.511	1.006	2.128	—	1.525	—	0.973
Half-fluorinated	1.876	107.403	0.738	2.016	—	—	2.130	—
Full-fluorinated	1.875	104.571	0.836	2.054	1.768	—	1.487	—
Janus-functionalized	3.098	101.251	0.948	2.102	1.763	—	—	0.974