Density functional theory study of Mobius boron-carbon-nitride as potential CH 4 , H 2 S, NH 3 , COCl 2 and CH 3 OH gas sensor

Abstract

The interesting properties of Mobius structure and boron-carbon-nitride (BCN) inspired this research to study different characteristics of Mobius BCN (MBCN) nanoribbon. The structural stability and vibrational, electrical and optical properties are analysed using the density functional theory. The gas-sensing ability of the modelled MBCN structure was also studied for methane, hydrogen sulfide, ammonia, phosgene and methanol 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 methanol gas.