Graphene (GR) has considered to be a promising material to build proficient graphene-doped composites photocatalyst with superior catalytic activities for wastewater treatment. During the past decade, different graphene-doped composites have been constructed and applied in numerous solar and photocatalyst fields. GR-based composites have a sufficient surface area with numerous photocatalytic sites for wastewater treatment applications. In the present study the effect of hetero-atoms Aluminum, Nitrogen, and Boron on bandgap engineering and tuning of electronic and optical properties of GR-doped-composites by density functional quantum computing calculation. Our computed results demonstrate that hetero-atoms-doped-GR composites having direct energy band (E_g) semiconductor nature with an increment from 0.0 to 1.75 eV by the inclusion of hetero-atoms in GR, maybe some extra strong sites are formed in p state into the lifting of the energy bandgap (E_g). An extensive investigation of optical conductivity illustrates that increment in peaks from 2.5 to 4.0. Due to hetero-atoms dopant the absorbance peaks are increased and moved toward higher energy absorption. Our findings reveal that as compared to pure, Al, N,B hetero-atoms, the B-doped-GR surface has a large surface area with strong active sites for wastewater treatment. These theoretical findings can be useful in practical applications for wastewater remediation through hetero-atom-doped graphene composites.

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中文翻译：

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通过用于光催化应用的密度泛函量子计算对异原子掺杂石墨烯复合材料的电子和光学性能进行带隙工程和调整

石墨烯（GR）被认为是一种有前途的材料，可用于构建高效的石墨烯掺杂复合光催化剂，具有优异的废水处理催化活性。在过去的十年中，不同的石墨烯掺杂复合材料已被构建并应用于众多太阳能和光催化剂领域。GR 基复合材料具有足够的表面积和众多光催化位点，适用于废水处理应用。在本研究中，通过密度泛函量子计算计算，杂原子铝、氮和硼对带隙工程以及GR掺杂复合材料的电子和光学性能的调节的影响。我们的计算结果表明，杂原子掺杂的 GR 复合材料具有直接能带 (E _g ) 半导体性质，通过在 GR 中包含杂原子，增量从 0.0 到 1.75 eV，也许在 p 中形成了一些额外的强位点状态进入能带隙（E _g ）的提升。对光学电导率的广泛研究表明峰值从 2.5 增加到 4.0。由于杂原子掺杂，吸收峰增加并向更高能量吸收方向移动。我们的研究结果表明，与纯 Al、N、B 杂原子相比，B 掺杂的 GR 表面具有较大的表面积，具有较强的废水处理活性位点。这些理论发现可用于通过杂原子掺杂石墨烯复合材料修复废水的实际应用。

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