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• 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]

The influence of shear deformation on the electronic and optical properties of the Al-doped arsenene has been investigated using the first-nature principle based on density general function theory. Within this study, the 5.882% doping concentration in the Al-doped arsenene makes it reasonably stable and the doping of Al atoms causes the arsenene to exhibit quasi-metallic properties. The combined energy calculations show that the structural stability of the Al-doped arsenene is not significantly affected by shear deformation. With increased shear deformation, the band gap of intrinsic arsenene reduces, and the band gap of the Al-doped arsenene similarly does. Optical properties analysis indicates that shear deformation redshifts both the absorption and reflection peaks of the doped system. [ABSTRACT FROM AUTHOR]