Crystal orientation of epitaxial film deposited on silicon surface

Direct growth of oxide film on silicon is usually prevented by extensive diffusion or chemical reaction between silicon (Si) and oxide materials. Thermodynamic stability of binary oxides is comprehensively investigated on Si substrates and shows possibility of chemical reaction of oxide materials on...

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Bibliographic Details
Published in:Scientific reports 2024-05, Vol.14 (1), p.10891-10891, Article 10891
Main Authors: Kaneko, Satoru, Tokumasu, Takashi, Yasui, Manabu, Kurouchi, Masahito, Shiojiri, Daishi, Yasuhara, Shigeo, Sahoo, Sumanta Kumar, Can, Musa Mutlu, Yu, Ruei Sung, Sardar, Kripasindhu, Yoshimura, Masahiro, Azuma, Masaki, Matsuda, Akifumi, Yoshimoto, Mamoru
Format: Article
Language:English
Subjects:
639/301/119/544
639/925/357/551
Adsorption
Chemical reactions
Energy
Humanities and Social Sciences
Magnesium
multidisciplinary
Optimization
Science
Science (multidisciplinary)
Silicon
X-ray diffraction
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Summary:Direct growth of oxide film on silicon is usually prevented by extensive diffusion or chemical reaction between silicon (Si) and oxide materials. Thermodynamic stability of binary oxides is comprehensively investigated on Si substrates and shows possibility of chemical reaction of oxide materials on Si surface. However, the thermodynamic stability does not include any crystallographic factors, which is required for epitaxial growth. Adsorption energy evaluated by total energy estimated with the density functional theory predicted the orientation of epitaxial film growth on Si surface. For lower computing cost, the adsorption energy was estimated without any structural optimization (simple total of energy method). Although the adsorption energies were different on simple ToE method, the crystal orientation of epitaxial growth showed the same direction with/without the structural optimization. The results were agreed with previous simulations including structural optimization. Magnesium oxide (MgO), as example of epitaxial film, was experimentally deposited on Si substrates and compared with the results from the adsorption evaluation. X-ray diffraction showed cubic on cubic growth [MgO(100)//Si(100) and MgO(001)//Si(001)] which agreed with the results of the adsorption energy.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-024-61564-8