First-principle calculations of Sb2S3 energy bands and electronic structures with different crystallization degrees

Based on first-principles density functional theory, crystal structure models of antimony sulfide (Sb2S3) in three distinct crystalline states were constructed and the physical properties of these states were investigated. Special emphasis was placed on analyzing the physical properties of the hybrid amorphous-crystalline disordered structure of Sb2S3 and studying the changes in potential energy within this state. The computational results indicate that as Sb2S3 transitions from an amorphous state to a crystalline state, the material’s bandgap narrows to 0.71 eV and the potential energy varies smoothly. This study highlights the potential applications of Sb2S3 in electronics and optoelectronics, while also laying an important theoretical foundation for a deeper understanding of its fundamental physical properties and its applications in fields such as photocatalysis.