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 poss...

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Published inAdvances in materials science and engineering Vol. 2023; pp. 1 - 10
Main Authors Hasan, Sayedul, Ahmed, Mohammad Tanvir, Roman, Abdullah Al, Islam, Shariful, Ahmed, Farid
Format Journal Article
LanguageEnglish
Published New York Hindawi 2023
Hindawi Limited
Subjects
Absorptivity
Density functional theory
Energy
Free energy
Graphene
Heat of formation
Monolayers
Optical properties
Sulfur
Tellurium
Transistors
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Summary: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.
ISSN:1687-8434
1687-8442
DOI:10.1155/2023/6525507