Abstract Bismuth molybdate low-temperature γ-phase (γ-Bi2MoO6) has been widely studied as catalytic compound, and a recent experimental study demonstrated that Ruthenium (Ru) doping on γ-Bi2MoO6 enhanced their CO to CO2 conversion capacity at low temperature. To elucidate the effect of Ru-doping on γ-Bi2MoO6 electronic properties, in the present work are calculated the electronic structure and optical properties of γ-Bi2MoO6 and Ru-doped γ-Bi2MoO6 (γ-Bi2MoO6:Ru) compounds, in terms of the Density Functional Theory (DFT), using the modified Becke-Johnson (mBJ) approximation to the exchange-correlation potential. The electronic band structure, the total and projected density of states (DOS and PDOS, respectively), the real and imaginary part of dielectric function, e, and the absorption spectra of both γ-Bi2MoO6 and γ-Bi2MoO6:Ru compounds, were obtained after the structural optimization of its crystalline lattices. The results show that Ru doping contributes to the generation of electronic states into the forbidden region of γ-Bi2MoO6, leading to a band-gap reduction, increasing their absorption along the visible-light regime. Our results provide insights for the development of novel ruthenium doped bismuth semiconductors for catalytic-related applications.

中文翻译：

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Ru掺杂低温γ-Bi2MoO6相电子结构和光学性质的DFT研究

摘要 钼酸铋低温 γ 相 (γ-Bi2MoO6) 作为催化化合物已被广泛研究，最近的一项实验研究表明，在 γ-Bi2MoO6 上掺杂钌 (Ru) 提高了其在低温下的 CO 到 CO2 转化能力。为了阐明 Ru 掺杂对 γ-Bi2MoO6 电子性质的影响，本工作计算了 γ-Bi2MoO6 和 Ru 掺杂的 γ-Bi2MoO6 (γ-Bi2MoO6:Ru) 化合物的电子结构和光学性质，根据密度泛函理论 (DFT)，使用修正的 Becke-Johnson (mBJ) 近似来计算交换相关势。电子能带结构、总态密度和投影态密度（分别为 DOS 和 PDOS）、介电函数的实部和虚部 e，以及 γ-Bi2MoO6 和 γ-Bi2MoO6:Ru 化合物的吸收光谱，是在其晶格结构优化后获得的。结果表明，Ru 掺杂有助于在 γ-Bi2MoO6 的禁区中产生电子态，导致带隙减小，增加它们在可见光范围内的吸收。我们的研究结果为开发用于催化相关应用的新型掺钌铋半导体提供了见解。