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Theoretical studies on the structures and properties of doped graphenes with and without an external electrical field

机译：有和没有外部电场的情况下掺杂石墨烯的结构和性质的理论研究

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To expand the applications of graphene in optoelectronic devices, B, Al, Si, Ge, As, and Sb doped graphenes (marked as B-G, Al-G, Si-G, Ge-G, As-G, and Sb-G, respectively) were synthesised. The geometric structures, population analyses, and also electronic and optical properties of these doped graphene materials were investigated employing the density functional theory (DFT) method. It was shown that the band gaps of doped graphenes were opened and their absorption spectra were red-shifted by the addition of doping atoms, and their dielectric functions and refractive indexes of low frequency were decreased compared with those of pure graphene. Moreover, the electronic and optical properties of doped graphenes under an external electrical field ranging from ?0.4 to 1.2 eV ? ~(?1) have been explored. It was found that the band gaps of As-G and Sb-G were increased to 0.864 and 1.841 eV under a 1.2 eV ? ~(?1) external electrical field, respectively. On the contrary, the band gaps of B-G, Al-G, Si-G, and Ge-G were decreased with the increase of the external electrical field intensity. Additionally, the absorption peaks of B-G, Al-G, Si-G, and Ge-G were red-shifted upon applying the external electrical field. Correspondingly, their dielectric functions and refractive indexes of low frequency were increased. Surprisingly, the absorption spectra, dielectric functions, and refractive indexes of As-G and Sb-G have no significant changes.
机译：为了扩大石墨烯在B，Al，Si，Ge，As和Sb掺杂的石墨烯（标记为BG，Al-G，Si-G，Ge-G，As-G和Sb-G）的光电器件中的应用，分别）合成。使用密度泛函理论（DFT）方法研究了这些掺杂石墨烯材料的几何结构，种群分析以及电子和光学性质。结果表明，与纯石墨烯相比，掺杂石墨烯的能带隙是开放的，吸收光谱因掺杂原子的加入而发生红移，并且其介电函数和低频折射率降低。此外，掺杂石墨烯的电子和光学性能在外部电场范围为0.4至1.2 eV的范围内。 〜（？1）已被探索。结果发现，在1.2eV≤1.0时，As-G和Sb-G的带隙增加到0.864和1.841eV。 〜（？1）外部电场。相反，B-G，Al-G，Si-G和Ge-G的带隙随着外部电场强度的增加而减小。另外，在施加外部电场时，B-G，Al-G，Si-G和Ge-G的吸收峰发生红移。相应地，它们的介电功能和低频折射率增加。令人惊讶地，As-G和Sb-G的吸收光谱，介电函数和折射率没有明显变化。

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