Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg₂SnS₄ and ZnAg₂Sn_0.93Fe_0.07S₄ Photocatalyst Effort on Wastewater Treatment through the First Principle Study

Table 2

Mulliken population analysis of ZnAg₂SnS₄ and ZnAg₂Sn_0.93Fe_0.0.07S₄ from the GGA method.

	Species	s	p	d	f	Total	Charge	Bond	Population	Length
ZnAg2SnS4	Zn	0.24	0.89	9.98	0.0	11.11	0.89	S-Zn	0.29	2.36
	Ag	2.54	6.42	9.92	0.00	18.87	0.13	Ag-S	0.30	2.55
	Sn	1.26	1.86	9.99	0.00	13.12	0.88	S-Sn	0.64	2.254
	S	1.83	4.66	0.00	0.00	6.49	−0.49	—	—	—
ZnAg2Sn0.93Fe0.0.07S4	Zn	0.19	0.92	9.97	0.00	11.08	0.92	S-Zn	0.31	2.36
	Ag	2.57	6.51	9.85	0.00	18.94	0.06	Ag-S	0.29	2.55
	Sn	1.28	1.86	9.99	0.00	13.13	0.87	S-Sn	0.65	2.25
	Fe	0.58	0.56	6.72	0.00	7.86	0.14	Fe-S	0.61	2.25
	S	11.85	4.48	0.00	0.00	6.32	−0.32	—	—	—