2022年1月10日
Exploration of a large-scale reconstructed structure on GaN(0001) surface by Bayesian optimization
Applied Physics Letters
- ,
- ,
- ,
- 巻
- 120
- 号
- 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
- ID情報
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- DOI : 10.1063/5.0078660
- ISSN : 0003-6951
- SCOPUS ID : 85123210725