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

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.

Automated summary

This research investigates the different characteristics of Mobius BCN (MBCN) nanoribbon, inspired by the interesting properties of Mobius structure and boron-carbon-nitride (BCN). The study analyzes the structural stability and various properties of MBCN using density functional theory. Moreover, the gas sensing ability of the MBCN structure is examined for several selected gases, indicating its high sensitivity. The results show a strong interaction between MBCN and methanol gas, among the selected gases.