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

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 wer...

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Veröffentlicht in:Applied physics. A, Materials science & processing Materials science & processing, 2023-02, Vol.129 (2), Article 159
Hauptverfasser: Kadhim, Mustafa M., Abdullaha, S. Ahmed, Taban, Taleeb Zedan, Alomar, T. S., Ahmed Al-Masoud, Na, Hachim, Safa K.
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Sprache:eng
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Zusammenfassung: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 XH 3 ( 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 XH 3 was predicted to be a physical adsorption. Moreover, the electronic properties of the nano-sheet did not change appreciably. The interaction of AsH 3 with the SWD-ZnONS was stronger than that of PH 3 . The HOMO–LUMO gap of the SWD-ZnONS reduced substantially by approximately − 27.1% when AsH 3 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 AsH 3 . 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 AsH 3 . The computed recovery time for the SWD-ZnONS was 9.5 s for the adsorption of AsH 3 , which was short. The theoretical findings of this work can provide insights into the practical applications of ZnO nano-structures.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-023-06405-7