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Monolayer transition-metal dichalcogenides with polyethyleneimine adsorption

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Abstract

Monolayer transition-metal dichalcogenides MX2 (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 MX2 are not well understood. In this work, density functional theory calculations are used to study the effects of adsorption of PEI on monolayer MX2 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 MX2 but does not deteriorate the optical properties in the visible range.

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Acknowledgements

This research was funded by Ho Chi Minh City Department of Science and Technology under contract number 310/QĐ-KHCNTT (2018). The authors acknowledge the use of computer time and software granted by the Institute of Physical Chemistry of Romanian Academy, Bucharest (HPC infrastructure developed under the projects Capacities 84 Cp/I of 15.09.2007 and INFRANANOCHEM 19/01.03.2009).

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Authors and Affiliations

  1. Institute for Computational Science and Technology, Quang Trung Software City, SBI Building, Street No. 3, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam

    Vo Khuong Dien & My-Phuong Pham-Ho

  2. Ho Chi Minh City University of Technology, 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, Vietnam

    Ong Kim Le, My-Phuong Pham-Ho & Do Ngoc Son

  3. Vietnam National University in Ho Chi Minh City, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Vietnam

    Ong Kim Le, My-Phuong Pham-Ho & Do Ngoc Son

  4. Institute of Physical Chemistry “Ilie Murgulescu” of the Romanian Academy, Splaiul Independentei 202, Sector 6, 060021, Bucharest, Romania

    Viorel Chihaia

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  1. Vo Khuong Dien
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Dien, V.K., Le, O.K., Chihaia, V. et al. Monolayer transition-metal dichalcogenides with polyethyleneimine adsorption. J Comput Electron 20, 135–150 (2021). https://doi.org/10.1007/s10825-020-01630-2

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