Abstract The electronic structures and optical properties of pure, Cr, S single- and Cr/S co-doped rutile TiO2 were calculated by the first-principle plane wave pseudopotential method based on density functional theory. The calculated results indicate that the three different doping ways can lead to lattice distortion in the rutile TiO2 and introduce local electronic states in the forbidden band of TiO2. The local energy levels in the forbidden band of TiO2 are mainly contributed by Cr-3d and S-3p orbital. Compared with pure TiO2, the absorption edges (i.e. the edge of the main peak) of the doped TiO2 have different blue shifts; however, the light response ranges of the doped systems are extended, especially in the case of Cr single- and Cr/S co-doped TiO2. The extension of the visible light response range of the doped TiO2 may enhance its visible light photocatalytic performance. In addition, the co-doped TiO2 has a stronger oxidation ability, which may increase the catalytic efficiency of TiO2.

中文翻译：

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Cr/S共掺杂金红石型TiO2的第一性原理计算

摘要 基于密度泛函理论，采用第一性原理平面波赝势法计算了纯、Cr、S单掺和Cr/S共掺金红石TiO2的电子结构和光学性质。计算结果表明，三种不同的掺杂方式都会导致金红石型TiO2的晶格畸变，并在TiO2的禁带中引入局域电子态。TiO2 禁带中的局部能级主要由 Cr-3d 和 S-3p 轨道贡献。与纯TiO2相比，掺杂TiO2的吸收边（即主峰边）有不同的蓝移；然而，掺杂体系的光响应范围得到了扩展，特别是在 Cr 单掺杂和 Cr/S 共掺杂 TiO2 的情况下。掺杂TiO2可见光响应范围的扩展可以增强其可见光光催化性能。此外，共掺杂的 TiO2 具有更强的氧化能力，可以提高 TiO2 的催化效率。