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The effect of biaxial strain on O-doped monolayers MoS2 has been systematically studied by the first-principles calculations. It is shown that the strain decreases the structural stability of O-doped monolayer MoS2. Between 0% and 12% tensile strains, the bandgap steadily narrows. At different compression strains, the bandgap increases and then decreases. The optical properties analysis shows that the strain causes the peaks of both the real and imaginary parts of the dielectric function to appear in the low energy region. And it affects the absorption and reflection peaks of the doping system so that it has a strong absorption of photons in the ultraviolet region. The doping system shows resonance in the range of 0–10 eV. The results of this study verify that strain can properly regulate the electronic and optical properties of O-doped monolayer MoS2, and provide a theoretical reference for the implementation of MoS2 in optoelectronic devices. [ABSTRACT FROM AUTHOR]

The effect of biaxial strain on O-doped monolayers MoS2 has been systematically studied by the first-principles calculations. It is shown that the strain decreases the structural stability of O-doped monolayer MoS2. Between 0% and 12% tensile strains, the bandgap steadily narrows. At different compression strains, the bandgap increases and then decreases. The optical properties analysis shows that the strain causes the peaks of both the real and imaginary parts of the dielectric function to appear in the low energy region. And it affects the absorption and reflection peaks of the doping system so that it has a strong absorption of photons in the ultraviolet region. The doping system shows resonance in the range of 0–10 eV. The results of this study verify that strain can properly regulate the electronic and optical properties of O-doped monolayer MoS2, and provide a theoretical reference for the implementation of MoS2 in optoelectronic devices. [ABSTRACT FROM AUTHOR]

In the present paper, the effect of different bent angles on structural stability, electronic structure, and optical properties of Na absorbed borophene system is investigated using the density functional theory. The structure of the borophene was almost unchanged and the planar structure was not disrupted after the adsorption of a Na atom. Directly above the bottom B–B bonds is considered as the optimal adsorption position of single. The stability of the Na adsorbed borophene system can be decreased under the condition of different bent angles. The adsorption of Na atoms changes the energy band structure of the intrinsic borophene according to the calculation results of energy band structure and density of states, which resulting the conduction band contains more impurities. The 2p orbital of Na and the 3p orbital of B hybridize between −4 eV and 6 eV. Bending deformation gives rise to the electron transfer between Na atoms and B atoms. In terms of optical properties, the bending deformation improves the absorption of infrared light and the catalytic activity of light in the adsorbed system. • The structure of the borophene was almost unchanged and the planar structure was not disrupted after the adsorption of a Na atom. • The stability of the Na adsorbed borophene system can be decreased under the condition of different bent angles. • The adsorption of Na atoms changes the energy band structure of the intrinsic borophene so that its conduction band contains more impurities. • The bending deformation improves the absorption of infrared light and the catalytic activity of light in the adsorbed system. [ABSTRACT FROM AUTHOR]

Abstract: The Bi2O3/Bi2WO6 heterojunction photocatalysts were prepared by a two-step solvothermal process using Bi(NO3)3-ethylene glycol solution as Bi source. The catalysts were characterized by X-ray diffraction, scanning and transmission electron microscopy, X-ray photoelectron spectroscopy, and UV–vis diffuse reflection spectroscopy. The heterostructure catalysts are composed of Bi2O3 nanoparticles as modifier and 3D Bi2WO6 microspheres as substrate. Bi2O3 nanoparticles with diameters of about 10–15nm are tightly grown on the lateral surface of the Bi2WO6 microspheres. The hierarchical Bi2O3/Bi2WO6 microspheres exhibit higher photocatalytic activity than the single phase Bi2WO6 or Bi2O3 for the degradation of rhodamine B under visible light illumination (λ>420nm). The enhancement of the photocatalytic activity of the Bi2O3/Bi2WO6 heterojunction catalysts can be ascribed to their improved light absorption property and the reduced recombination of the photoexcited electrons and holes during the photocatalytic reaction. The effect of loading amount of Bi2O3 on the catalytic performance of the heterojunction catalysts was also investigated and the optimal content of Bi2O3 is 3wt%. The Bi2O3/Bi2WO6 heterojunction photocatalysts are essentially stable during the photocatalytic process. [Copyright &y& Elsevier]