The Electronic Structure of Sb₂S₃ Wire and Its Application in Visible-Light-Driven Photodegradation of Methylene Blue

Antimony trisulfide (Sb₂S₃) was studied from a theoretical and experimental perspective. Scanning electron microscopy (SEM), Raman scattering, UV-visible spectrophotometer, and X-ray diffraction (XRD) were used to analyze the morphological, optical, and structural characteristics. Three exchange-correlation functions (B3LYP, PBE0, and HSE06) and an all-electron basis set were used in the density functional theory (DFT) technique to estimate the vibrational frequencies, band gap, electronic structure, and structural geometry. The simulated findings agree with the existing experimental and theoretical knowledge. Finally, the degradation of MB under visible light irradiation was used to test the photocatalytic activity of Sb₂S₃ microwires. The findings show that Sb₂S₃ thin film promotes the degradation of Methylene Blue (MB) under visible light irradiation.