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The effects of different concentrations of Fe doping on the photoelectric properties of two-dimensional(2D) CuI semiconductor were studied based on the first-principles calculation method. The results show that both intrinsic 2D CuI and Fe-doped 2D CuI are direct band gap semiconductors. The total state density and partial wave state density of two-dimensional CuI doped with different concentrations of Fe can be seen that the increase in the number of energy bands at Fermi level is due to the influence of Fe-d and Fe-p orbital contributions after Fe doping, which can improve the conductivity of two-dimensional CuI. With the increase of Fe doping concentration, the peak value of ε1 decreases gradually, and the peak value moves to the high energy end in near the relatively high energy 3eV and 6eV, and the greater the concentration, the more obvious the shift. These results indicate that Fe doping can enhance the high temperature resistance of two-dimensional CuI. When a small amount of Fe is doped, the ε2 peak value increases, indicating that the material's ability to absorb electromagnetic waves is enhanced, which can stimulate more conductive electrons, and with the increase of Fe doping concentration, the absorption ability decreases, so the conductivity of two-dimensional CuI is inhibited. The absorption coefficients of intrinsic two-dimensional CuI and Fe-doped two-dimensional CuI indicate that the semiconductor has strong photon absorption capacity in the ultraviolet region. The two-dimensional CuI reflection coefficient of doped Fe atoms increases gradually with the increase of metallic properties of doped elements. This study provides theoretical reference for the application of two-dimensional semiconductor materials and two-dimensional CuI in optoelectronic devices.
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