Structural and electronic transitions in liquid bismuth chalcogenides

Bismuth chalcogenides have gained significant interest as advanced functional materials for energy applications and phase-change memories. The rational design of any functional material requires a deep insight into the atomic structure and the relationships between structural features and practically important properties. Combining neutron diffraction measurements of liquid Bi2S3 and Bi2Se3 with first-principles molecular dynamics, we aim to gather essential information on the structure and dynamics of these liquids to predict fast switching, crystallization rate and the retention of the amorphous state.