Structural, dynamical, and electronic properties of transition metal-doped Ge₂Sb₂Te₅ phase-change materials simulated by ab initio molecular dynamics

Doping has been widely employed as a means to improve the properties of Ge-Sb-Te (GST) phase-change materials for application in digital storage devices. However, there has been little investigation into how these dopants influence the structure and atomic dynamics of the host material. We have performed ab initio molecular-dynamics simulations of the complete phase-change cycle in undoped and Mn/Zn-doped model systems of Ge ₂Sb ₂Te ₅. Our findings shed valuable light on how transition-metal atoms behave within and influence a GST host matrix, and might be used predictively to select future transition metal dopants for tuning the material properties for non-volatile memory applications.