First-principles study of liquid and amorphousSb2Te3

Abstract

Based on ab initio molecular-dynamics simulations, we generated models of liquid and amorphous ${\text{Sb}}_{2}{\text{Te}}_{3}$ of interest for applications as phase change material in optical and electronic data storage. The local geometries of Sb and Te atoms in $a{\text{-Sb}}_{2}{\text{Te}}_{3}$ are similar to that found in the extensively studied ${\text{Ge}}_{2}{\text{Sb}}_{2}{\text{Te}}_{5}$ and GeTe phase change materials already exploited for nonvolatile memory applications. Analysis of the vibrational properties and electronic structure of $a{\text{-Sb}}_{2}{\text{Te}}_{3}$ is presented and compared to the crystalline counterparts.