論文

査読有り
2022年1月10日

Exploration of a large-scale reconstructed structure on GaN(0001) surface by Bayesian optimization

Applied Physics Letters
  • A. Kusaba
  • ,
  • Y. Kangawa
  • ,
  • T. Kuboyama
  • ,
  • A. Oshiyama

120
2
記述言語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/5.0078660

GaN(0001) surfaces with Ga- and H-adsorbates are fundamental stages for epitaxial growth of semiconductor thin films. We explore stable surface structures with a nanometer scale by the density-functional calculations combined with Bayesian optimization and reach a single structure with satisfactorily low mixing enthalpy among hundreds of thousand possible candidate structures. We find that the obtained structure is free from any postulated high symmetry previously introduced by human intuition, satisfies an electron counting rule locally, and shows a complex adsorbate arrangement, reflecting characteristics of nitride semiconductors. The proposed scheme toward a high-resolution surface phase diagram contributes to a more precise design of GaN epitaxial growth conditions, especially the ratio of Ga and H partial pressures.

リンク情報
DOI
https://doi.org/10.1063/5.0078660
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85123210725&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85123210725&origin=inward
ID情報
  • DOI : 10.1063/5.0078660
  • ISSN : 0003-6951
  • SCOPUS ID : 85123210725

エクスポート
BibTeX RIS