Structural and electronic properties of liquid, amorphous, and supercooled liquid phases of In₂Te₅ from...

In₂Te₅ is a stoichiometric compound in the In-Te system of interest for applications in phase change electronic memories and thermoelectrics. Here, we perform a computational study of the structural, dynamical, and electronic properties of the liquid, supercooled liquid, and amorphous phases of this compound by means of density functional molecular dynamics simulations. Models of the supercooled liquid and amorphous phases have been generated by quenching from the melt. The structure of the liquid phase is characterized by a mixture of defective octahedral and tetrahedral local environments of In atoms, while the amorphous phase displays a mostly tetrahedral local geometry for In atoms with corner and edge sharing tetrahedra similar to those found in the crystalline phases of the In₂Te₅, InTe, and In₂Te₃ compounds. Comparison with our previous results on liquid and amorphous In₂Te₃ and further data on the structural properties of liquid In₂Te₃ are also discussed. The analysis of the electronic properties highlights the opening of a mobility gap in In₂Te₅ at about 150 K below the liquidus temperature.