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MOHAMMED ABED JAWAD
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Volume 45 All articles Published: 14 June 2022 Article ID 0107
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
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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Bulletin of Materials Science
Volume 46, 2023
All articles
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