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The effect of Stone–Wales defect on the sensitivity of a ZnO monolayer in detection of PH3 and AsH3 gases: a DFT study

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Abstract

Arsine is the most powerful hemolytic toxin with high flammability and toxicity, which has been used in different areas. Short-term exposure to arsenic might result in a permanent injury or even death. Thus, detection of this gas is of paramount importance. Density functional theory calculations were performed in order to scrutinize the adsorption of XH3 (X = As or P) on a ZnO nano-sheet with a Stone–Wales defect (SWD-ZnONS) and a pristine ZnONS. The interaction of the pure ZnONS with XH3 was predicted to be a physical adsorption. Moreover, the electronic properties of the nano-sheet did not change appreciably. The interaction of AsH3 with the SWD-ZnONS was stronger than that of PH3. The HOMO–LUMO gap of the SWD-ZnONS reduced substantially by approximately − 27.1% when AsH3 was adsorbed, thus raising the electrical conductance significantly. Thus, converting this significant change in electrical conductance into an electronic signal was possible, indicating the possibility of using the SWD-ZnONS as a sensor for detecting AsH3. Furthermore, the adsorption process caused a significant reduction in the work function of the SWD-ZnONS, indicating the possibility of using this nano-sheet as a work function-type sensor to detect AsH3. The computed recovery time for the SWD-ZnONS was 9.5 s for the adsorption of AsH3, which was short. The theoretical findings of this work can provide insights into the practical applications of ZnO nano-structures.

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Authors and Affiliations

  1. Medical Laboratory Techniques Department, Al-Farahidi University, Baghdad, 10022, Iraq

    Mustafa M. Kadhim

  2. The University of Mashregh, Research Center, Baghdad, Iraq

    S. Ahmed Abdullaha

  3. Laser and Optoelectronics Engineering Department, Kut University College, Kut, Wasit, 52001, Iraq

    Taleeb Zedan Taban

  4. Department of Pharmacy, Mazaya University College, Thi-Qar, Iraq

    T. S. Alomar

  5. College of Technical Engineering, The Islamic University, Najaf, Iraq

    Safa K. Hachim

  6. Medical Laboratory Techniques Department, Al-Turath University College, Baghdad, Iraq

    Safa K. Hachim

  7. Department of Building and Construction Techniques Engineering, Al-Mustaqbal University College, 51001, Hilla, Iraq

    Na. Ahmed Al-Masoud

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Kadhim, M.M., Abdullaha, S.A., Taban, T.Z. et al. The effect of Stone–Wales defect on the sensitivity of a ZnO monolayer in detection of PH3 and AsH3 gases: a DFT study. Appl. Phys. A 129, 159 (2023). https://doi.org/10.1007/s00339-023-06405-7

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