Details

Autor(en) / Beteiligte

• Heravi, Mohammad Reza Poor
• Kareem, Rzgar Tawfeeq
• Nezhad, Parvaneh Delir Kheirollahi
• Ebadi, Abdol Ghaffar
• Shoaei, Seyed Mohammad
• Ahmadi, Sheida
• Jawad, Mohammed Abed

Titel

AsH3 adsorption on pristine, P-doped and Ga-doped graphynes: a DFT Study

Ist Teil von

• Bulletin of materials science, 2022-06, Vol.45 (3), p.107, Article 107

Ort / Verlag

Bangalore: Indian Academy of Sciences

Erscheinungsjahr

2022

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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 the calculations, 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.