Table 2.

Structural and electronic parameters of functionalized CuSe and AgSe monolayers with X (Li, Na, K) atoms, as shown in Fig. 2.

System	a	d1,2	θ	h	Ea	∆Q	Φ
	(Å)	(Å)	(°)	(Å)	(eV/atom)	(e)	(eV)
Li-CuSe	4.12	2.58,2.38	105.65	1.01	− 2.18	0.85	4.35
Na-CuSe	4.16	2.86,2.40	93.08	1.56	− 1.80	0.75	4.40
Na-AgSe	4.54	2.87,2.64	104.53	1.47	− 2.31	0.78	4.53
K-AgSe	4.62	3.17,2.69	93.64	2.03	− 2.16− 2.16	0.74	4.65

a, Lattice constant; d₂, bond length between X–Se d₁ and Cu/Ag–Se atoms; θ, bond angles between Se–X–Se atoms; h, height; E_a, adsorption energy per atom; ∆Q, charge transfer from X atom to neighbor atoms; Φ, Work, function.