Monolayer transition-metal dichalcogenides with polyethyleneimine adsorption

Monolayer transition-metal dichalcogenides MX 2 ( M  = Mo, W; X  = S, Se, Te) have attracted much attention for use in electronic and optical applications. Due to their sensitivity to gases, the surface of these materials has been protected by coating with polymers such as polyethyleneimine (PEI). H...

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Bibliographic Details
Published in:Journal of computational electronics 2021-02, Vol.20 (1), p.135-150
Main Authors: Dien, Vo Khuong, Le, Ong Kim, Chihaia, Viorel, Pham-Ho, My-Phuong, Son, Do Ngoc
Format: Article
Language:English
Subjects:
Adsorption
Approximation
Chalcogenides
Density functional theory
Electrical Engineering
Energy
Engineering
Graphene
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mechanical Engineering
Monolayers
Nanoparticles
Optical and Electronic Materials
Optical properties
Polyethyleneimine
Substrates
Theoretical
Transistors
Transition metal compounds
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Summary:Monolayer transition-metal dichalcogenides MX 2 ( M  = Mo, W; X  = S, Se, Te) have attracted much attention for use in electronic and optical applications. Due to their sensitivity to gases, the surface of these materials has been protected by coating with polymers such as polyethyleneimine (PEI). However, the effects of such coating layers on the electronic and optical properties of MX 2 are not well understood. In this work, density functional theory calculations are used to study the effects of adsorption of PEI on monolayer MX 2 substrates based on the electronic and optical properties before and after PEI adsorption. The results show that the bandgap of the substrate decreases significantly upon PEI adsorption, while the optical spectra show only slight modification with a decrease of intensity at short wavelengths around 300 nm. The results also indicate that PEI adsorption results in n -type doping states in MX 2 but does not deteriorate the optical properties in the visible range.
ISSN:1569-8025
1572-8137
DOI:10.1007/s10825-020-01630-2