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

A. Kusaba, Y. Kangawa, T. Kuboyama, A. Oshiyama

研究成果: ジャーナルへの寄稿学術誌査読

4 被引用数 (Scopus)

抄録

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.

本文言語英語
論文番号021602
ジャーナルApplied Physics Letters
120
2
DOI
出版ステータス出版済み - 1月 10 2022

!!!All Science Journal Classification (ASJC) codes

  • 物理学および天文学(その他)

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