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Computational analysis of CdS monolayer nanosheets for gas-sensing applications

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Abstract

The pollution of the atmospheric environment has significantly increased due to the rapid growth of population and industrial development. To prevent environmental disasters caused by such deterioration, it is imperative to control and monitor such pollutants. This study investigates the structural, electronic, and optical characteristics of the CdS monolayer nanosheets, and evaluates their gas adsorption behavior for various gas molecules (CO2, SO2, H2S, CO, and SO) using DFT calculations. SO2, H2S, and CO are found to show weak adsorption suggesting the physisorption behavior, whereas CO2 and SO adsorption systems are found to undergo chemical adsorption on the CdS surface, suggesting it as a promising sensing material for the latter gasses. The electronic structure and geometrical positions of the gas molecules on monolayer CdS surface have been analyzed, revealing a significant alteration in the band gap of CdS upon the the adsorption of gas molecules. We also investigated the optical properties of the monolayer CdS in the presence of the gasses, indicating that the real and imaginary components of the dielectric function are crucial for sensing applications, and changes in the absorption spectrum of the CdS monolayer upon adsorption of the different gasses can be attributed to the specific electronic and chemical properties of each gas and their interaction with the CdS surface.

Graphical Abstract

The analysis of the electron localization function (ELF) and charge density differences (CDD) is shown here for CO/CdS and SO/CdS systems. The high degree of ELF and CDD indicates chemisorption (SO/CdS system), while a low degree (or negligible) of ELF and CDD suggests physisorption (CO/CdS system)

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Data availability

This manuscript has no associated data or the data will not be deposited. [Authors' comment: The authors confirm that the data supporting the findings of this study are available within the article.]

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Acknowledgements

The authors highly acknowledge the resources and technical support from the University of Kufa and the Ministry of Higher Education and Scientific Research of Iraq. All calculations have been performed on a processor PowerPC G5. The authors thank Dr. Nicola Seriani (the Abdus Salam ICTP, Italy) for the valuable discussion and helpful criticism on the manuscript.

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Authors and Affiliations

  1. College of Dentistry, University of Kufa, Najaf, Iraq

    Warood Kream Alaarage

  2. Department of Physics, Faculty of Science, University of Kufa, Najaf, Iraq

    Abbas H. Abo Nasria

  3. Department of Chemistry, Faculty of Science, University of Kufa, Najaf, Iraq

    Heider A. Abdulhussein

  4. School of Chemistry, University of Birmingham, Birmingham, B15 2TT, UK

    Heider A. Abdulhussein

  5. College of Engineering, University of Warith Al-Anbiyaa, Kerbala, Iraq

    Heider A. Abdulhussein

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AHAN designed the research project, supervised the work, and revised and edited the manuscript. WKA carried out the calculations and wrote the first draft of the manuscript. HAA validated the findings, administered the project, wrote the introduction, and revised and edited the manuscript. All authors contributed to data interpretation and discussion of the results.

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Correspondence to Abbas H. Abo Nasria or Heider A. Abdulhussein.

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Alaarage, W.K., Abo Nasria, A.H. & Abdulhussein, H.A. Computational analysis of CdS monolayer nanosheets for gas-sensing applications. Eur. Phys. J. B 96, 134 (2023). https://doi.org/10.1140/epjb/s10051-023-00601-3

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