The impact of doping on the bonding energy hierarchy and melting point of phase change material germanium telluride is studied. The underlying bonding energy decomposition is based on density functional theory calculations. It is shown that doping can influence the bonding energy hierarchy to lower the melting temperature and latent heat of fusion. Conversely, doping slightly increases the specific heat capacity. Nevertheless, doping induces a net reduction in energy consumption for the “reset” operation of phase change memory devices. This bonding energy analysis is three to four orders of magnitude more computationally efficient than the widely used ab initio molecular dynamics simulations. It is expected that this approach could be useful for next-generation high-throughput simulation-based phase change material design and optimization.
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