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

Citation

Ahmed, Mohammad Tanvir (2022), Density functional theory study of Mobius boroncarbon-nitride as potential CH4, H2S, NH3, COCl2 and CH3OH gas sensor, Dryad, Dataset, https://doi.org/10.5061/dryad.w9ghx3frv

Abstract

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.