Abstract
Sensitivity of graphyne CS2 gas was investigated. As CS2 approaches the graphyne, its adsorption releases 0.19 to 0.29 eV of energy, indicating a weak adsorption. Electronic analysis showed that the CS2 adsorption reduces the HOMO-LUMO energy gap (Eg) of the pure graphyne from 2.57 to 2.40 eV (~-6.6%), which can be concluded that the electrical conductivity of the nanosheet do not change significantly. Al doping makes graphyne more reactive and sensitive to CS2, the adsorption energy of CS2 on the Al-doped graphyne was predicted to be 1.53 to 1.75 eV. The CS2 adsorption reduces the Eg of Al-doped sheet from 2.12 to 1.45 eV (~-31.6%), which can be concluded that the sheet's electrical conductivity has increased. Thus, the Al-doped sheet can generate electrical signals when the CS2 molecules approach, which can be said that it may be a good choice for the production of CS2 chemical sensors.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
