Abstract
The adsorption of N-2, O-2, fluoromethane (CH3F), and chloromethane (CH3Cl) gases was explored onto a BeO nanotube (BeONT) by density functional theory calculations. N-2, O-2, and CH3F interact weakly with BeONT, so it cannot be employed as a sensor. Nevertheless, there is a considerable increase in the sensitivity and reactivity of the sheet through the CH3Cl approach. There is a reduction in the HOMO-LUMO gap of BeONT from 7.03 to 4.30 eV (similar to - 38.8%) when CH3Cl is adsorbed, thereby increasing the electrical conductivity to a great extent. Hence, it is possible to convert the considerable change in conductivity into an electronic signal, which demonstrates the encouraging nature of BeONT as a sensor to detect CH3Cl. Additionally, the adsorption process reduces work function of BeONT to a great extent, which demonstrates that we can also employ it as a work function-type sensor for detecting CH3Cl among the mentioned molecules. The recovery time for the BeONT was calculated to be 18.6 s for CH3Cl desorption, representing a short recovery time.