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

The electrical and optical characteristics of a ZrS2 monolayer doped with chalcogen atoms (O, Se, or Te), where dopants are introduced by substituting the S atom, are examined on the basis of the density functional theory. The semiconductors pristine ZrS2 and O, Se, and Te-doped ZrS2 monolayers possessed indirect band gaps of 1.187 eV, 1.227 eV, 1.146 eV, and 0.922 eV, respectively. According to the formation energy, the O-doped ZrS2 monolayer is more stable compared to Se-doped and Te-doped ZrS2 monolayers. The optical properties are very similar for both the undoped and doped ZrS2 monolayers. The absorption coefficient and optical conductivity are the highest in the ultraviolet energy region. The designed materials are potentially suitable for UV photodetection and UV filtering applications.