Titanium dioxide (TiO₂) is one of the most promising photocatalysts for photoelectrochemical applications due to its high chemical as well as photochemical stability. Its efficiency in practical applications is limited due to its wide bandgap, a high rate of recombination of electron–hole pairs and the weak photo-carriers separation efficiency. In this computational study, a path was followed to find out the redshift of the TiO₂ light absorption edge via lead (Pb) doping. The density functional theory (DFT) results revealed that the doped TiO₂ bandgap was decreased to the lower edge (2.1 eV) in the visible region resulting in a relatively better optical absorption of the material. Furthermore, doped TiO₂ was found to absorb a large part of the solar spectrum. The improvement in optical absorption resulted in good photo response. The calculated results also showed a redshift in optical properties produced through the doping of Pb in TiO₂.

中文翻译：

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使用 ab initio 计算 Pb 掺杂的 TiO2 光学性质的变化

二氧化钛（TiO ₂）由于其高化学稳定性和光化学稳定性而成为用于光电化学应用的最有前途的光催化剂之一。由于其宽禁带宽度、高电子-空穴对复合率和较弱的光载流子分离效率，其在实际应用中的效率受到限制。在该计算研究中，遵循通过铅 (Pb) 掺杂找出 TiO _{2光吸收边缘的红移的路径。}密度泛函理论（DFT）结果表明，掺杂的TiO ₂带隙减小到可见光区域的下边缘（2.1 eV），导致材料的光吸收相对更好。此外，掺杂的 TiO ₂被发现吸收了大部分太阳光谱。光吸收的改善导致良好的光响应。计算结果还显示了通过在 TiO ₂中掺杂 Pb 产生的光学特性的红移。