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- W3024137484 abstract "Abstract The diffusive transport of atoms at the interface between germanium and silicon is a phenomenon of key importance in understanding the electronic, thermal, and structural behavior of many hetero-epitaxial semiconductor devices and superlattices. Here we explore this phenomenon from the perspective of vacancy-diffusion at the Ge/Si interfaces. By employing the atomistic nudged elastic band method, we obtain the diffusion enthalpies, transition pathways, and activation barriers for the vacancy-mediated diffusion of interfacial atoms. In particular, the {100}, {111}-glide, and {111}-shuffle pseudomorphic interfaces have been examined, and the tendency of a vacancy to cross the interface has been evaluated. Such calculations facilitate the identification of paths and interfaces with minimum and maximum resistance against the vacancy-mediated migration of interfacial atoms. Our computations reveal that the {111}-glide interface exhibits the least tendency of interface-crossing diffusion of vacancies, whereas the {111}-shuffle interface promotes such diffusion. In addition, the atomistic calculations also reveal a unique stable state of Ge monovacancy at the Ge/Si {111}-shuffle interface." @default.
- W3024137484 created "2020-05-21" @default.
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- W3024137484 date "2020-06-01" @default.
- W3024137484 modified "2023-10-14" @default.
- W3024137484 title "Vacancy-mediated diffusion of atoms at Ge/Si interfaces: An atomistic perspective" @default.
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- W3024137484 doi "https://doi.org/10.1016/j.mtla.2020.100666" @default.
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