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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 effects of tensile and compressive deformation on the structural stability, electronic structure and optical properties of the Zn atom-adsorbed borophene system, which are exhibited by reflectivity, absorption coefficient, bandgap and adsorption energy, were studied using the first-principles calculations based on density functional theory (DFT). The borophene planes were found to be distorted following Zn atom adsorption. The adsorption energy calculations show that the stability decreases both under tensile and compressive strains. When tensile and compressive loading increase to 5%, respectively, the system loses the stability and the ability of adsorbing Zn atoms on borophene. The band structure and density of states analysis show that the band structure of borophene is changed by the Zn atom adsorption, with a band overlap near the Fermi level and more impurity energy levels in the conduction band. The hybridization is formed between Zn atom and borophene in the range of –12 eV to 6 eV, with the s and p orbitals both contributing to the conduction and valence bands, but p orbitals make a larger contribution to the total density of states than s orbitals. Studies of optical properties have shown that tensile and compressive strains both increase the dielectric constant of the adsorbed system, with compressive strains causing a redshift in the major peaks of the real and imaginary parts of the spectrum. The tensile strain has little effect on the absorption coefficient and reflectance of the borophene. As the compressive strain increases, the peak absorption coefficient of the adsorbed system is shifted to the blue and the peak reflectance is redshifted. [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]

First-principles research has been used to carefully examine the structural stability of the architecture, electronic structure, and optical characteristics of monolayer WS2-doped Mo atoms during shear deformation. Calculations show that the required formation energy gradually increases when shear deformation is increased from 2% to 8%, the bandgap of the system decreases from 1.732eV to 0.922eV, and the static dielectric function increases from 2.59 to 2.74. The absorption peaks are maximum for all doped systems between 11.5eV and 12.5eV. The peak absorption of the deformed system is redshifted compared to the original doped system. With increasing shear deformation, the peak energy loss of the system shows a decrease followed by an increase. [ABSTRACT FROM AUTHOR]