Research output: Contribution to journal › Article › peer-review
Diffusion in GaN/AlN superlattices : DFT and EXAFS study. / Aleksandrov, Ivan A.; Malin, Timur V.; Zhuravlev, Konstantin S. et al.
In: Applied Surface Science, Vol. 515, 146001, 15.06.2020.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Diffusion in GaN/AlN superlattices
T2 - DFT and EXAFS study
AU - Aleksandrov, Ivan A.
AU - Malin, Timur V.
AU - Zhuravlev, Konstantin S.
AU - Trubina, Svetlana V.
AU - Erenburg, Simon B.
AU - Pecz, Bela
AU - Lebiadok, Yahor V.
N1 - Publisher Copyright: © 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020/6/15
Y1 - 2020/6/15
N2 - 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.
AB - 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.
KW - AlN
KW - Density functional theory
KW - Diffusion
KW - EXAFS
KW - GaN
KW - Superlattice
KW - NATIVE DEFECTS
KW - GAN
KW - NITRIDE
KW - IMPURITIES
KW - ALGAN/GAN
UR - http://www.scopus.com/inward/record.url?scp=85081117338&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2020.146001
DO - 10.1016/j.apsusc.2020.146001
M3 - Article
AN - SCOPUS:85081117338
VL - 515
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
M1 - 146001
ER -
ID: 23739150