Enhanced Photocatalytic Performance of g-C3N4/TiO2 Heterojunctions: A First-Principles Study of Sc, B Doping

///'The first principles method, based on density functional theory, was used to study the cell structure properties, electronic properties, and photocatalytic performance of g-C3N4/TiO2 heterojunctions. Additionally, the study examined the effects of Sc, B monodoping, and co-doping on the g-C3N4/TiO2 heterojunctions. The results indicated that both TiO2 and g-C3N4 crystals exhibited good structural stability.//n//nThe interaction between the g-C3N4 monolayer and the TiO2 (101) surface formed a van der Waals heterojunction. This heterojunction possessed several advantages, including a narrow bandgap, wide light response spectrum bandwidth, and high carrier migration efficiency. As a result, it effectively addressed the issue of high energy consumption in the degradation process of organic pollutants.//n//nThe heterojunction model, both before and after doping, was deemed reasonable and feasible. The narrow band gaps in these models effectively suppressed the recombination of photo-generated electron-hole pairs. The interlaced band structure of the two crystals in the heterojunction promoted charge separation and carrier migration.//n//nThe doping of Sc and B introduced hybrid states, which not only regulated the redox ability but also further reduced the band gap. Among the dopants, co-doping had the most significant effect, resulting in a band gap of 2.178 eV. This accelerated charge transfer and caused the absorption edge of the system to shift towards the red, thereby increasing the response range in the visible light region. Consequently, the absorption performance improved, leading to better photocatalytic performance.///