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Two-Dimensional ZnS Quantum Dots for Gas Sensors: Electronic and Adsorption Properties

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Abstract

A sustainable and healthy environment for human settlement depends on clean air. There is high demand for effective treatment techniques for hazardous gases produced by industry since they are important contributors to air pollution. Here, we use density functional theory to examine the electronic and optical characteristics of two-dimensional zinc sulfide (2D-ZnS) quantum dots as well as their interactions with the three most harmful gases, carbon monoxide (CO), nitrogen monoxide (NO), and methane (CH4). The electronic energy gap, dipole moment, chemical potential, electronegativity, chemical hardness, and adsorption energy are estimated. Planar ZnS quantum dots show high capability for intermolecular bonding with several hazardous gases. The energy gap decreases and the reactivity increases by bonding with the hazardous gases. The UV–Vis spectra confirm the redshift to lower energies by the adsorption of CO and NO.

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Acknowledgment

This work is supported by the National Natural Science Foundation of China (No. 12274361), the Ministry of Science and Technology, Foreign Experts Program (Nos. QN2021014007L, QN2022014009L), and the Natural Science Foundation of Jiangsu Province (BK20211361, 20KJA430004).

Funding

This work is supported by the National Natural Science Foundation of China (No. 12274361), the Ministry of Science and Technology, Foreign Experts Program (Nos. QN2021014007L, QN2022014009L), and the Natural Science Foundation of Jiangsu Province (BK20211361, 20KJA430004). This work is also supported by Researchers Supporting Project (No. RSP2023R468), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Chemistry Department, Center of Basic Science (CBS), Misr University of Science and Technology (MUST), 6Th October City, Egypt

    Mahmoud A. S. Sakr

  2. Physics Department, Center of Basic Science (CBS), Misr University of Science and Technology (MUST), 6Th October City, Egypt

    Mohamed A. Saad

  3. School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, People’s Republic of China

    Hazem Abdelsalam & Qinfang Zhang

  4. Theoretical Physics Department, National Research Centre, El-Buhouth Str., Giza, 12622, Dokki, Egypt

    Hazem Abdelsalam

  5. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

    Omar H. Abd-Elkader

  6. Chrono-Environnement Laboratory, Bourgogne, UMR CNRS 6249, Franche-Comté University, 25030, Besançon, Cedex, France

    Lotfi Aleya

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  1. Mahmoud A. S. Sakr
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  2. Mohamed A. Saad
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  4. Omar H. Abd-Elkader
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  6. Qinfang Zhang
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Contributions

MASS: Writing-review and editing, MAS: Software, and calculations, HA: Visualization, and Investigation. QZ: Data Curation, Visualization, and Investigation.

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Correspondence to Mahmoud A. S. Sakr, Hazem Abdelsalam or Qinfang Zhang.

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Sakr, M.A.S., Saad, M.A., Abdelsalam, H. et al. Two-Dimensional ZnS Quantum Dots for Gas Sensors: Electronic and Adsorption Properties. J. Electron. Mater. 52, 5227–5238 (2023). https://doi.org/10.1007/s11664-023-10455-1

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