Phase transition mechanism and bandgap engineering of Sb₂S₃ at gigapascal pressures.

ABSTRACT: Earth-abundant antimony trisulfide (Sb₂S₃), or simply antimonite, is a promising material for capturing natural energies like solar power and heat flux. The layered structure, held up by weak van-der Waals forces, induces anisotropic behaviors in carrier transportation and thermal expansion. Here, we used stress as mechanical stimuli to destabilize the layered structure and observed the structural phase transition to a three-dimensional (3D) structure. We combined in situ x-ray diffraction (XRD), Raman spectroscopy, ultraviolet-visible spectroscopy, and first-principles calculations to study the evolution of structure and bandgap width up to 20.1 GPa. The optical band gap energy of Sb₂S₃ followed a two-step hierarchical sequence at approximately

SUBMITTER: Cui Z 

PROVIDER: S-EPMC9814834 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature