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

Research output: Contribution to journalArticlepeer-review

Abstract

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
Volume186
DOIs
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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