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

Table 1

Structural parameters (lattice constants (a), the average bond length between Zr and the nearest S atoms (D_Zr-S), the bond length between nearest Zr and the X atom (D_Zr-X), and the formation energy (E_Form)) of the pristine and single-doped ZrS₂ structure.

X-doped ZrS2	a (Å)	DZr-S(Å)	DZr-X(Å)	EForm in eV
Pristine	11.10	2.57	0	−37.87
X = O	11.03	2.58 (2.557 to 2.598)	2.12	−1.45
X = Se	11.12	2.57 (2.559 to 2.579)	2.69	0.82
X = Te	11.15	2.56 (2.531 to 2.593)	2.93	1.35