Density functional theory study of Al-doped MoS2–O–H nanoribbons for their potentials use in dangerous gas sensing applications

Abstract

The development of sensors depends heavily on two-dimensional materials. In this study, we initially formed the MoS2(NR)-O-H structure by passivating the MoS2 nanoribbon with oxygen and hydrogen atoms. The MoS2(NR)-O-H structure was created by doping an aluminum atom into the passivated nanoribbon. A density functional theory research was used to examine the impact of aluminum doping on the structural, electrical, and optical properties of MoS2(NR)-O-H. Al doped into the S-vacancy of MoS2(NR)-O-H produces a strong bonding contact due to the low formation energy of MoS2(NR)-O-H-Al. It is likely that doping will have little effect on the atomic structure of the nanoribbon, however, it will have a significant impact on the band structure, reducing the band gap energy from 1.46 to 0.39 eV. The MoS2(NR)-O-H-Al nanoribbon was then used to put individual methane (CH4), ethylene (C2H4), and ethane (C2H6) molecules in order to investigate its potential for detecting these three gases (MEE Gases). Following these insertions, the bandgap value fluctuated between 0.13 and 0.32 eV, and a redshift in the absorption edge was seen. Our research suggests that MoS2(NR)-O-H-Al nanostructures could provide an effective platform for MEE Gas detection.