DFT study on point defects migration through the pseudomorphic and lattice-matched InN/GaN interfaces

Roman Hrytsak, Pawel Kempisty, Ewa Grzanka, Michal Leszczynski, Malgorzata Sznajder

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8 Citations (Scopus)


Diffusion of native point defects is examined in the interface region of the InN/GaN heterostructure grown in hexagonal c direction. Heights of migration energy barriers of single vacancies and their complexes with substitutional group-III element are calculated in bulk GaN and InN crystals for two diffusion mechanisms, as well as across the InN/GaN heterointerface. An impact of the in-plane strain, the influence of built-in electric field, as well as the presence of electric dipole on vacancy motion is analysed. The obtained results show that metal vacancies VGa and VIn can migrate across the InN/GaN interface overcoming a potential energy barrier lower than that of VN. Moreover, the smallest energy barrier is related to the in-plane migration of VIn what can favor spatial segregation of In atoms near the InN/GaN interface. This phenomenon can significantly contribute to the thermal degradation process of InGaN/GaN QWs, often observed experimentally both during the operation of nitride devices, as well as at the stage of their growth.

Original languageEnglish
Article number110039
JournalComputational Materials Science
Publication statusPublished - Jan 2021
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


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