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AsH$_3$ adsorption on pristine, P-doped and Ga-doped graphynes: a DFT Study
MOHAMMAD REZA POOR HERAVI RZGAR TAWFEEQ KAREEM PARVANEH DELIR KHEIROLLAHI NEZHAD ABDOL GHAFFAR EBADI SEYED MOHAMMAD SHOAEI SHEIDA AHMADI MOHAMMED ABED JAWAD
Volume 45 Published: 14 June 2022 Article ID 0107
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https://www.ias.ac.in/article/fulltext/boms/045/0107 -
Keywords
Graphyne ;arsine ;density functional theory ;sensor ;nanosheet. -
Abstract
The electronic sensitivity of pure, P-doped and Ga-doped graphyne to arsine was studied by density functional theory calculations. As AsH$_3$ approaches the graphyne, its adsorption releases 3.6 to 5.2 kcal mol$^{–1}$ of energy,indicating weak adsorption. Also, the electronic properties of the sheet do not change significantly. Unlike P-doping, Ga-doping improves the performance of the graphyne and makes it more reactive and sensitive to AsH$_3$. According to thecalculations, the AsH$_3$ adsorption reduces the HOMO/LUMO gap ($E_g$) of the Ga-doped graphyne from 2.27 to 1.58 eV (approximately –30.40%), which concludes that the electrical conductivity of the nanosheet has increased. Thus, the Ga-doped sheet can generate electrical signals when the AsH$_3$ molecules approach. But AsH$_3$could not significantly alter the electronic properties of P-doped graphyne.
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Author Affiliations
MOHAMMAD REZA POOR HERAVI1 RZGAR TAWFEEQ KAREEM2 PARVANEH DELIR KHEIROLLAHI NEZHAD1 ABDOL GHAFFAR EBADI3 SEYED MOHAMMAD SHOAEI4 SHEIDA AHMADI1 MOHAMMED ABED JAWAD5
- Department of Chemistry, Payame Noor University, 19395-4697 Tehran, Iran
- Department of Chemistry, College of Science, University of Bu Ali Sina, 38695-65178 Hamadan, Iran
- Department of Agriculture, Jouybar Branch, Islamic Azad University, 47761-86131 Jouybar, Iran
- Department of Chemistry, Zanjan Branch, Islamic Azad University, 58145-45156 Zanjan, Iran
- Al-Nisour University College, Baghdad 10015, Iraq
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Dates
- Published
- 14 June 2022
- Manuscript received
- 31 May 2021
- Accepted
- 9 February 2022
- Final version published online
- 14 June 2022
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Supplementary Material
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Bulletin of Materials Science
Volume 46, 2023
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