Density functional theory study of Mobius boroncarbon-nitride as potential CH4, H2S, NH3, COCl2 and CH3OH gas sensor

The interesting properties of Mobius structure and Boron-Carbon-Nitride
inspired this research to study different characteristics of Mobius
Boron-Carbon-Nitride (MBCN) nanoribbon. The structural stability,
vibrational, electrical, and optical properties are analyzed using the
density functional theory. The gas sensing ability of the modeled MBCN
structure was also studied for CH4, H2S, NH3, COCl2, and CH3OH gases. The
negative adsorption energy and alteration of electronic bandgap verified
that MBCN is very sensitive toward the selected gases. The complex
structures showed a high absorption coefficient with strong chemical
potential and 7 ps- 0.3 ms recovery time. The negative change in entropy
signifies that all the complex structures were thermodynamically stable.
Among the selected gases, the MBCN showed the strongest interaction with
CH3OH gas.