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Chalcogenide phase-change materials (PCMs) are regarded as the leading candidate for storage-class non-volatile memory and neuro-inspired computing. Recently, using the TiTe 2 /Sb 2 Te 3 material combination, a new framework – phase-change heterostructure (PCH), has been developed and proved to effectively suppress the noise and drift in electrical resistance upon memory programming, largely reducing the inter-device variability. However, the atomic-scale structural and chemical nature of PCH remains to be fully understood. In this work, we carry out thorough ab initio simulations to assess the bonding characteristics of the PCH. We show that the TiTe 2 crystalline nanolayers do not chemically interact with the surrounding Sb 2 Te 3 , and are stabilized by strong covalent and electrostatic Ti–Te interactions, which create a prohibitively high barrier for atomic migration along the pulsing direction. We also find significant contrast in computed dielectric functions in the PCH, suggesting possible optical applications of this class of devices. With the more confined space and therefore constrained phase transition compared to traditional PCM devices, the recently introduced class of PCH-based devices may lead to improvements in phase-change photonic and optoelectronic applications with much lower stochasticity during programming. [ABSTRACT FROM AUTHOR]