基于密度泛函理论的NaTaO3 的结构设计及 光催化抗菌性能研究.

The photocatalyst NaTaO3, owing to its notable chemical and thermal stability as well as environmental friendliness, emerges as a versatile candidate capable of meeting diverse demands across various fields. Through ion doping, it is feasible to modulate the electronic structure and performance of NaTaO3. In this study, employing density functional theory (DFT), electronic structure and optical properties of perovskite-type Na0. 75 B0. 25 TaO3 (where B = Cr, Mn, Fe, Cu, Zn) were systematically investigated, elucidating the impact of different transition metal dopants on the band structure and electron density of states in NaTaO3. The investigation reveals that Cr, Mn, Fe, and Zn doping induces metallic properties, while Na0.75 Cu0.25 TaO3 exhibits semiconductor characteristics, accompanied by a narrowed bandgap of 1. 35 eV. The introduction of Cu introduces new energy levels (Cu 3d and Cu 4s) within the bandgap, positioned at its center, resulting in an upward shift of the valence band. Furthermore, the absorption spectra in the Cu-doped system exhibit a redshift, extending the light absorption wavelength up to 800 nm. Subsequently, the photocatalytic antibacterial performance of NaTaO3 and Na0.75 Cu0.25 TaO3 was explored, demonstrating a bactericidal efficiency of 99. 99% against Staphylococcus aureus (S. aureus) following Cu ion modulation. Finally, an analysis of potential antibacterial mechanisms was undertaken. [ABSTRACT FROM AUTHOR]