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With the development of industrialization, the use of mercury in industry has become more and more widespread, causing serious impacts on the environment. It is therefore urgent to find new effective ways to combat mercury pollution. In this paper, The effect of C, O, P, Ni and Au doping on the adsorption of Hg atoms by WS 2 has been investigated based on the first nature principle of density functional theory. The electronic structures and optical properties of the adsorbed systems were calculated after atomic doping. The results show that the absolute value of the adsorption energy of the intrinsic adsorption system is small and does not favour the adsorption of Hg on WS 2. However, after C, P, Ni and Au doping, the adsorption energy of the system is significantly increased and a strong charge transfer between WS 2 and Hg atoms occurs, as well as a significant change in the band gap of the structure. This suggests that atomic doping favors the adsorption of Hg by WS 2. The effect of O doping on the adsorption system is not significant. In addition, a study of the optical properties revealed that the static dielectric constants of the system appeared to increase to varying degrees after the doping of the atoms. The doping of P, Ni and Au atoms increases the light absorption coefficient and contributes to the photocatalytic efficiency of the structures. The doped atoms cause a red shift in the reflectivity peak of the adsorbed system. In summary, the doping of C, P, Ni and Au enhances the adsorption of Hg atoms on WS 2. O doping has less effect on the adsorption of Hg on WS 2. • In this paper, the effect of C, O, P, Ni and Au doping on the adsorption of Hg atoms by WS2 was investigated. • The results show that atomic doping favors the adsorption of Hg by WS2. • Atomic doping alters the electronic properties of the structure. • Atomic doping alters the optical properties of the structure. [ABSTRACT FROM AUTHOR]

• Shear deformation reduces the structural stability of the doped system. The forbidden band width of the doped system decreases sequentially with increasing shear deformation, while conductivity increases. • The density of states of both intrinsic and doped systems is primarily contributed by the 4d and 3p orbitals of the Mo and S atoms, respectively. • Analysis of the optical properties reveals that shear deformation enhances the static permittivity of the doped systems, leading to an increased ability to bind charges. • Compared to the doped system without shear deformation, absorption peaks of the remaining doped systems shift towards the high energy region, resulting in enhanced utilization of ultraviolet light. The effect of O-atom doping on the electronic and optical properties of monolayer MoS 2 under shear deformation has been systematically investigated using first principles. The results show that shear deformation reduces the structural stability of the doped system. The forbidden band width of the doped system decreases sequentially with increasing shear deformation, while conductivity increases. The density of states of both intrinsic and doped systems is primarily contributed by the 4d and 3p orbitals of the Mo and S atoms, respectively. Analysis of the optical properties reveals that shear deformation enhances the static permittivity of the doped systems, leading to an increased ability to bind charges. Additionally, absorption and reflection peaks of all doped systems occur in the ultraviolet region. Compared to the doped system without shear deformation, absorption peaks of the remaining doped systems shift towards the high energy region, resulting in enhanced utilization of ultraviolet light. In the energy range of 16.7–17.3 eV, peak energy loss of all doped systems decreases sequentially, suggesting that shear deformation can reduce energy loss. These results demonstrate that shear deformation can modulate the optoelectronic properties of O-doped monolayer MoS 2 and provide a theoretical foundation for practical applications in semiconductor devices. Variation of band gap values of intrinsic and O-doped monolayer MoS 2 under different shear deformation [Display omitted] [ABSTRACT FROM AUTHOR]