Development of an efficient photocatalyst with both strong visible light absorption and high charge mobility is highly desirable but still remains a great challenge. In this work, we use density functional theory (DFT) calculations to investigate the electronic structure and the surface activity of the M-doped (M = transition metals V, Cr, Mn, Zr, Nb and Mo) and M-N-codoped (N = Nitrogen) SrTiO3(001) perovskite surfaces in order to obtain the optimal photocatalytic material with both strong visible light absorption and high charge mobility. Results indicate that the N-Nb codoped SrTiO3(001) surfaces possesses not only suitable band gap of 1.90 eV, but also desirable strong visible light absorption and high charge mobility. In addition, by exploring adsorption and decomposition behavior of water on these modified surfaces, we found that N-Nb codoped SrTiO3(001) surface not only has the band alignments well positioned for the feasibility of photooxidation and photo-reduction of water, but also significantly reduces the activation energy of water decomposition reaction. Therefore, the N-Nb codoped SrTiO3 (001) surface designed here is very promising candidate for water splitting in the visible light region, which provides a theoretical basis for designing new photocatalytic materials.

中文翻译：

---

设计过渡金属和氮共混的SrTiO3（001）钙钛矿表面作为有效的水分解光催化剂

具有强的可见光吸收和高的电荷迁移率的有效的光催化剂的开发是高度期望的，但是仍然是巨大的挑战。在这项工作中，我们使用密度泛函理论（DFT）计算来研究M掺杂（M =过渡金属V，Cr，Mn，Zr，Nb和Mo）和MN掺杂（N的电子结构和表面活性） =氮气）SrTiO3（001）钙钛矿表面，以获得兼具强大的可见光吸收性和高电荷迁移率的最佳光催化材料。结果表明，N-Nb共掺杂的SrTiO3（001）表面不仅具有1.90 eV的合适带隙，而且还具有理想的强可见光吸收能力和高电荷迁移率。此外，通过探索水在这些改性表面上的吸附和分解行为，我们发现，N-Nb共掺杂的SrTiO3（001）表面不仅具有能很好地进行水的光氧化和光还原的能带排列，而且还显着降低了水分解反应的活化能。因此，本文设计的N-Nb共掺杂SrTiO3（001）表面非常适合在可见光区域进行水分解，这为设计新型光催化材料提供了理论基础。