Investigation of Structural, Electronic, and Optical Properties of Chalcogen-Doped ZrS₂: A DFT Analysis

Table 2

Mulliken and Hirshfeld charges of pristine and chalcogen-doped ZrS₂.

Species	Mulliken charge analysis				Hirshfeld charge analysis
	ZrS2	ZrS2@O	ZrS2@Se	ZrS2@Te	ZrS2	ZrS2@O	ZrS2@Se	ZrS2@Te
S	−0.36	−0.38	−0.36	−0.36	−0.16	−0.17	−0.16	−0.17
Zr	0.72	0.73	0.72	0.72	0.32	0.32	0.32	0.32
O		−0.73				−0.32
Se			−0.21				−0.12
Te				0.00				−0.03