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中国物理学会期刊

Fe掺杂对二维CuI电子结构及光学性质的影响

CSTR: 32037.14.aps.74.20241325

Effect of Fe doping on electronic structure and optical properties of two-dimensional CuI

CSTR: 32037.14.aps.74.20241325
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  • 基于第一性原理计算方法研究不同浓度Fe掺杂对二维CuI半导体光电性质的影响. 研究结果表明, 本征二维CuI和Fe掺杂的二维CuI均为直接带隙半导体; 不同浓度Fe掺杂的二维CuI的总态密度和分波态密度图可知, 费米能级处能带数目增多是由于Fe元素掺杂后Fe-d和Fe-p轨道贡献所影响, 可以提高二维CuI的导电性. 随着Fe掺杂浓度的增大, ε1峰值逐渐减小, 且在能量相对较高的3 eV和6 eV附近的峰值向高能端移动, 浓度越大移动越明显; 这些均表明Fe掺杂可以增强二维CuI的耐高温性质; 当少量Fe掺杂时ε2峰值增大, 表明材料吸收电磁波的能力增强, 可以激发更多导电电子, 且随着Fe掺杂浓度的增加, 吸收能力下降, 因此二维CuI的导电性受到抑制. 本征二维CuI和Fe掺杂后二维CuI的吸收系数表明该半导体在紫外区域均具有强的光子吸收能力. 掺杂Fe原子的二维CuI反射系数随掺杂元素金属性增加逐渐增大. 本文研究为二维半导体材料及二维CuI在光电子器件中的应用提供理论参考. 本文数据集可在https://doi.org/10.57760/sciencedb.j00213.00060中访问获取.

     

    The effects of different concentrations of Fe doping on the photoelectric properties of two-dimensional (2D) CuI semiconductor are 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 2D CuI doped with different concentrations of Fe show 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 2D CuI. With the increase of Fe doping concentration, the peak value of ε1 decreases gradually, and the peak value moves toward the high-energy end near the relatively high energy 3 eV and 6 eV, and the greater the concentration, the more obvious the shift is. These results indicate that Fe doping can enhance the high temperature resistance of 2D CuI. When a small amount of Fe is doped, the ε2 peak value increases, indicating that the ability of material to absorb electromagnetic waves is enhanced, which can stimulate more conductive electrons, and with the increase of Fe doping concentration, the absorption capability decreases, so the conductivity of 2D CuI is inhibited. The absorption coefficient of intrinsic 2D CuI and Fe-doped 2D CuI indicate that the semiconductor has strong ability to absorb photons in the ultraviolet region. The 2D CuI reflection coefficient of doped Fe atoms increases gradually with the increase of metallic properties of doped elements. This study provides theoretical reference for applying the 2D semiconductor materials and 2D CuI to optoelectronic devices. All the data presented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00213.00060.

     

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