Diffusion in GaN/AlN superlattices: DFT and EXAFS study

Ivan A. Aleksandrov, Timur V. Malin, Konstantin S. Zhuravlev, Svetlana V. Trubina, Simon B. Erenburg, Bela Pecz, Yahor V. Lebiadok

Результат исследования: Научные публикации в периодических изданияхстатья

1 Цитирования (Scopus)

Аннотация

We report theoretical and experimental study of diffusion processes at GaN/AlN interfaces. Using climbing image nudged elastic band method with density functional theory (DFT) we have calculated migration barriers for vacancy-mediated self-diffusion in group-III element sublattice in AlN and GaN, for Ga diffusion in AlN and for Al diffusion in GaN. Attempt frequencies for this diffusion processes have been estimated based on harmonic transition state theory, and Al-Ga interdiffusion coefficient has been calculated. The calculations are in agreement with experimental results for GaN/AlN superlattices obtained by extended X-ray absorption fine structure (EXAFS) spectroscopy and transmission electron microscopy.

Язык оригиналаанглийский
Номер статьи146001
Число страниц7
ЖурналApplied Surface Science
Том515
DOI
СостояниеОпубликовано - 15 июн 2020

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