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

doi:10.1016/j.apsusc.2020.146001

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

Лаборатория полупроводниковых и диэлектрических материалов ФФ

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

3 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 оригинала	английский
Номер статьи	146001
Число страниц	7
Журнал	Applied Surface Science
Том	515
DOI	https://doi.org/10.1016/j.apsusc.2020.146001
Состояние	Опубликовано - 15 июн. 2020

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10.1016/j.apsusc.2020.146001

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title = "Diffusion in GaN/AlN superlattices: DFT and EXAFS study",

abstract = "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.",

keywords = "AlN, Density functional theory, Diffusion, EXAFS, GaN, Superlattice, NATIVE DEFECTS, GAN, NITRIDE, IMPURITIES, ALGAN/GAN",

author = "Aleksandrov, {Ivan A.} and Malin, {Timur V.} and Zhuravlev, {Konstantin S.} and Trubina, {Svetlana V.} and Erenburg, {Simon B.} and Bela Pecz and Lebiadok, {Yahor V.}",

year = "2020",

month = jun,

day = "15",

doi = "10.1016/j.apsusc.2020.146001",

language = "English",

volume = "515",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

}

Diffusion in GaN/AlN superlattices : DFT and EXAFS study. / Aleksandrov, Ivan A.; Malin, Timur V.; Zhuravlev, Konstantin S. и др.

В: Applied Surface Science, Том 515, 146001, 15.06.2020.

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

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.

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 -

Diffusion in GaN/AlN superlattices: DFT and EXAFS study

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