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 |
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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. |
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ISSN: | 0947-8396 1432-0630 |
DOI: | 10.1007/s00339-023-06405-7 |