First-principles calculations based on the HSE06 exchange-correlation functional were employed to investigate the electronic properties of the TiO₂ heterostructure modified with Bi₂Te₃ co-catalyst. The objective was to gain a deeper understanding of the role of this material in overall photocatalytic hydrogen evolution reaction (HER). We meticulously examined the combined effects of Bi₂Te₃ and TiO₂ on electronic properties, charge transfer and visible light response. Density of states analysis revealed that the Bi₂Te₃/TiO₂ interface structure introduces optimal band offsets, which facilitates the migration of photo-generated electrons in heterostructure, effectively suppressing electron-hole recombination. Furthermore, the Dirac cone characteristics of Bi₂Te₃ reduced the effective mass of the photo-generated electrons, promoting rapid electron-hole separation and thereby enhancing the utilization efficiency of photo-generated carriers. Additionally, compared to standalone TiO₂ films, the Te atoms in Bi₂Te₃ within the heterostructure introduce extra catalytic active sites, further boosting its photocatalytic HER efficiency. This research not only deepens our understanding of the photocatalytic HER process in the Bi₂Te₃/TiO₂ heterostructure, but also provides a robust theoretical foundation for the design of Bi₂Te₃-based co-catalysts.

采用基于HSE06交换关联泛函的第一性原理计算来研究Bi ₂ Te ₃助催化剂修饰的TiO _{2异质结构的电子性质。}目的是更深入地了解该材料在整个光催化析氢反应 (HER) 中的作用。_{我们仔细研究了 Bi 2} Te ₃和 TiO ₂对电子性能、电荷转移和可见光响应的综合影响。态密度分析表明Bi ₂ Te ₃ /TiO ₂界面结构引入了最佳能带偏移，有利于异质结构中光生电子的迁移，有效抑制电子空穴复合。_{此外，Bi 2} Te ₃的狄拉克锥特性降低了光生电子的有效质量，促进了电子-空穴的快速分离，从而提高了光生载流子的利用效率。此外，与独立的TiO _{2薄膜相比，异质结构内Bi 2} Te ₃中的Te原子引入了额外的催化活性位点，进一步提高了其光催化HER效率。这项研究不仅加深了我们对Bi中光催化HER过程的理解₂ Te ₃ /TiO ₂异质结构，也为Bi ₂ Te ₃基助催化剂的设计提供了坚实的理论基础。