The present invention discloses a method for screening
doping elements for Te-containing
phase change materials based on first principles, belonging to the field of
phase change storage technology. The present invention uses first principles calculations to analyze the
local structure and bonding properties of amorphous models based on element-doped Te-containing
phase change materials from different angles at the atomic scale, thereby screening and optimizing different
doping elements and
doping components. The physical mechanism by which element doping comprehensively improves the
crystallization rate, amorphous
thermal stability, and reliability of Te-containing phase change materials is obtained at a
microscopic level. By optimizing the three goals of improving amorphization stability,
crystallization rate, and cycle characteristics, and comparing and analyzing multiple indicators for each optimization goal, the present invention achieves screening and optimization of different doping elements and doping concentrations, providing guidance for the research of element-doped Te-containing phase change materials and devices, thereby greatly reducing experimental costs, shortening the development cycle of materials and devices, and improving R&D efficiency.