Two-dimensional (2D) molybdenum disulphide (MoS₂) atomic layers have a strong potential to be used as 2D electronic sensor components. However, intrinsic synthesis challenges have made this task difficult. In addition, the detection mechanisms for gas molecules are not fully understood. Here, we report a high-performance gas sensor constructed using atomic-layered MoS₂ synthesised by chemical vapour deposition (CVD). A highly sensitive and selective gas sensor based on the CVD-synthesised MoS₂ was developed. In situ photoluminescence characterisation revealed the charge transfer mechanism between the gas molecules and MoS₂, which was validated by theoretical calculations. First-principles density functional theory calculations indicated that NO₂ and NH₃ molecules have negative adsorption energies (i.e., the adsorption processes are exothermic). Thus, NO₂ and NH₃ molecules are likely to adsorb onto the surface of the MoS₂. The in situ PL characterisation of the changes in the peaks corresponding to charged trions and neutral excitons via gas adsorption processes was used to elucidate the mechanisms of charge transfer between the MoS₂ and the gas molecules.

Roles of metal nanoparticles (NPs) on graphene-based devices were investigated in terms of gas-sensing characteristics of NO₂ and NH₃, and flexible gas sensing was also realized for future applications. The synergistic combination of metal NPs and graphene modulates the electronic properties of graphene, leading to enhancement of selectivity and sensitivity in gas-sensing characteristics. Introduction of palladium (Pd) NPs on the graphene accumulates hole carriers of graphene, resulting in the gas sensor being sensitized by NH₃ gas molecular adsorption. In contrast, aluminum (Al) NPs deplete hole carriers, which dramatically improves NO₂ sensitivity. Furthermore, the sensitivity of flexible graphene-based gas sensors was also enhanced via the same approach, even after 10⁴ bending cycles and was maintained after 3 months.