ACS Publications. Most Trusted. Most Cited. Most Read
Effect of Step Edges on Adsorption Behavior for GaN(0001) Surfaces during Metalorganic Vapor Phase Epitaxy: An Ab Initio Study

OR SEARCH CITATIONS

My Activity
Publications

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:Crystal Growth & Design 2020, 20, 7, 4358-4365
    Article

    Effect of Step Edges on Adsorption Behavior for GaN(0001) Surfaces during Metalorganic Vapor Phase Epitaxy: An Ab Initio Study
    Click to copy article linkArticle link copied!

    • Takumi Ohka
      Takumi Ohka
      Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan
      More by Takumi Ohka
    • Toru Akiyama*
      Toru Akiyama
      Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan
      *E-mail: [email protected]
      More by Toru Akiyama
      Orcidhttp://orcid.org/0000-0002-2800-2011
    • Abdul Muizz Pradipto
      Abdul Muizz Pradipto
      Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan
      More by Abdul Muizz Pradipto
    • Kohji Nakamura
      Kohji Nakamura
      Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan
      More by Kohji Nakamura
    • Tomonori Ito
      Tomonori Ito
      Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan
      More by Tomonori Ito
    Other Access Options

    Crystal Growth & Design

    Cite this: Cryst. Growth Des. 2020, 20, 7, 4358–4365
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.cgd.0c00117
    Published June 4, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

    Abstract

    Click to copy section linkSection link copied!
    Abstract Image

    The adsorption behavior of adatoms on stepped GaN(0001) surfaces during metalorganic vapor phase epitaxy (MOVPE) is theoretically investigated on the basis of ab initio calculations. The calculations using vicinal surfaces consisting of single layer step edges along the [11̅00] direction reveal that the structure of step edges depends on the growth condition. The vicinal surface with H-terminated N atoms (Nad-H+Ga-H) and that with both H-terminated N atoms and NH2 (Nad-H+Ga-NH2) are found to be stabilized under the MOVPE growth condition. Furthermore, different adsorption sites and energies of Ga and N adatoms are obtained depending on the atomic configurations of step edges and terraces. The most stable adsorption site of the Ga adatom is located at the step edge irrespective of the reconstructions, but the adsorption energy for the surface with Nad-H+Ga-NH2 (−3.54 eV) is much lower than that with Nad-H+Ga-H (−2.68 eV). One of the striking results of the adsorption behavior of the Ga adatom is the presence or absence of the Ehrlich–Schwoebel barrier, depending on the structure of step edges. On the basis of the calculated adsorption energies and energy barriers, the adsorption behavior at the step edges on GaN(0001) surfaces depending on the growth condition of MOVPE is successfully explained.

    Copyright © 2020 American Chemical Society

    Subjects

    what are subjects

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Cited By

    Click to copy section linkSection link copied!
    Citation Statements
    Explore this article's citation statements on scite.ai
    powered by  Scite

    This article is cited by 17 publications.

    1. Toru Akiyama, Takahiro Kawamura. Structural Stability of Vicinal AlN(0001) and GaN(0001) Surfaces with Steps and Kinks under Metal–Organic Vapor-Phase Epitaxy Condition: A First-Principles Study. Crystal Growth & Design 2024, 24 (14) , 5906-5915. https://doi.org/10.1021/acs.cgd.4c00121
    2. M.A. Chabowska, M.A. Załuska-Kotur. Surface patterns shaped by additives in crystals. Vacuum 2025, 240 , 114431. https://doi.org/10.1016/j.vacuum.2025.114431
    3. Marta A. Chabowska, Magdalena A. Załuska-Kotur. Engineering 2D surface patterns with the VicCa model. Journal of Crystal Growth 2025, 667 , 128245. https://doi.org/10.1016/j.jcrysgro.2025.128245
    4. Haoran Qie, Hongwei Gao, Yaozong Zhong, Xiaolu Guo, Qian Sun, Tengfei Li, Yunzhe Cao, Xinchen Ge, Xinyu Sun, Fangqing Li, Xiujian Sun, Hui Yang. Effective removal of Si contamination at the GaN regrowth interface through in-situ etching. Applied Surface Science 2025, 695 , 162905. https://doi.org/10.1016/j.apsusc.2025.162905
    5. Seokho Moon, Odongo Francis Ngome Okello, Adrien Rousseau, Chang-Won Choi, Youngjae Kim, Yunjae Park, Jiye Kim, Jaewon Kim, Minhyuk Kim, Pierre Valvin, Jaehee Cho, Kenji Watanabe, Takashi Taniguchi, Hu Young Jeong, Giorgia Fugallo, Wilfried Desrat, Feng Ding, JaeDong Lee, Bernard Gil, Guillaume Cassabois, Si-Young Choi, Jong Kyu Kim. Wafer-scale AA-stacked hexagonal boron nitride grown on a GaN substrate. Nature Materials 2025, 24 (6) , 843-851. https://doi.org/10.1038/s41563-025-02173-2
    6. Yongmei Wang, Fang Wang, Min Gong, Lidan Chen, Yun Wang, Pu Xu, Zhu Zeng, Zuquan Hu, Jin Chen. Engineering Stepped Structures on Hydroxyapatite Surfaces: A Potential Strategy to Modulate Bone Marrow Mesenchymal Stem Adhesion, Spreading, and Proliferation. Journal of Functional Biomaterials 2025, 16 (5) , 165. https://doi.org/10.3390/jfb16050165
    7. Marta A. Chabowska, Hristina Popova, Magdalena A. Załuska-Kotur. Step meandering: Balance between the potential well and the Ehrlich-Schwoebel barrier. Physical Review B 2025, 111 (15) https://doi.org/10.1103/PhysRevB.111.155401
    8. Toru Akiyama, Takahiro Kawamura. An Ab Initio Study for Oxygen Adsorption Behavior on Polar GaN Surfaces. physica status solidi (b) 2024, 261 (11) https://doi.org/10.1002/pssb.202300573
    9. Peng Wu, Jianping Liu, Fangzhi Li, Xiaoyu Ren, Aiqin Tian, Wei Zhou, Fan Zhang, Xuan Li, Bolin Zhou, Masao Ikeda, Hui Yang. Effects of Miscut on Step Instabilities in Homo-Epitaxially Grown GaN. Nanomaterials 2024, 14 (9) , 748. https://doi.org/10.3390/nano14090748
    10. Toru Akiyama, Takahiro Kawamura. Ab initio study for adsorption behavior on AlN(0001) surface with steps and kinks during metal-organic vapor-phase epitaxy. Japanese Journal of Applied Physics 2024, 63 (2) , 02SP71. https://doi.org/10.35848/1347-4065/ad1896
    11. Pavel Kirilenko, Mohammed A. Najmi, Bei Ma, Artem Shushanian, Martin Velazquez-Rizo, Daisuke Iida, Kazuhiro Ohkawa. High crystallinity N-polar InGaN layers grown on cleaved ScAlMgO4 substrates. AIP Advances 2023, 13 (4) https://doi.org/10.1063/5.0136205
    12. Jin Chen, Zhuo Huang, Fang Wang, Min Gong, Xueli Zhang, Yajing Wang, Zuquan Hu, Zhu Zeng, Yun Wang. The restricted adhesion of bone marrow mesenchymal stem cells by stepped structures on surfaces of hydroxyapatite. RSC Advances 2022, 12 (19) , 12002-12010. https://doi.org/10.1039/D2RA00756H
    13. Guangxu Ju, Dongwei Xu, Carol Thompson, Matthew J. Highland, Jeffrey A. Eastman, Weronika Walkosz, Peter Zapol, G. Brian Stephenson. Burton-Cabrera-Frank theory for surfaces with alternating step types. Physical Review B 2022, 105 (5) https://doi.org/10.1103/PhysRevB.105.054312
    14. Guangxu Ju, Dongwei Xu, Carol Thompson, Matthew J. Highland, Jeffrey A. Eastman, Weronika Walkosz, Peter Zapol, G. Brian Stephenson. In situ microbeam surface X-ray scattering reveals alternating step kinetics during crystal growth. Nature Communications 2021, 12 (1) https://doi.org/10.1038/s41467-021-21927-5
    15. Toru Akiyama, Takumi Ohka, Katsuya Nagai, Tomonori Ito. Effect of step edges on the adsorption behavior on vicinal AlN(0001) surface during metal-organic vapor phase epitaxy: An ab initio study. Journal of Crystal Growth 2021, 571 , 126244. https://doi.org/10.1016/j.jcrysgro.2021.126244
    16. Toru Akiyama, Atsutaka Nakatani, Tsunashi Shimizu, Takumi Ohka, Tomonori Ito. Effective approach for calculating individual energy of step edges on polar AlN(0001) and GaN(0001) surfaces. Japanese Journal of Applied Physics 2021, 60 (8) , 080701. https://doi.org/10.35848/1347-4065/ac1128
    17. Peter Tieu, Xingxu Yan, Mingjie Xu, Phillip Christopher, Xiaoqing Pan. Directly Probing the Local Coordination, Charge State, and Stability of Single Atom Catalysts by Advanced Electron Microscopy: A Review. Small 2021, 17 (16) https://doi.org/10.1002/smll.202006482
    Download PDF
    Go to Crystal Growth & Design
    Get e-Alerts
    Get e-Alerts

    Crystal Growth & Design

    Cite this: Cryst. Growth Des. 2020, 20, 7, 4358–4365
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.cgd.0c00117
    Published June 4, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

    Article Views

    662

    Altmetric

    -

    Citations

    17
    Learn about these metrics

    Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

    Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

    The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.