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Stable configurations of graphene on silicon

Javvaji, Brahmanandam and Shenoy, Bhamy Maithry and Mahapatra, D Roy and Ravikumar, Abhilash and Hegde, GM and Rizwan, MR (2017) Stable configurations of graphene on silicon. In: Applied Surface Science, 414 . pp. 25-33. ISSN 01694332

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Official URL: https://doi.org/10.1016/j.apsusc.2017.04.083


Integration of graphene on silicon-based nanostructures is crucial in advancing graphene based nanoelectronic device technologies. The present paper provides a new insight on the combined effect of graphene structure and silicon (001) substrate on their two-dimensional anisotropic interface. Molecular dynamics simulations involving the sub-nanoscale interface reveal a most favourable set of temperature independent orientations of the monolayer graphene sheet with an angle of ∽15° between its armchair direction and [010] axis of the silicon substrate. While computing the favorable stable orientations, both the translation and the rotational vibrations of graphene are included. The possible interactions between the graphene atoms and the silicon atoms are identified from their coordination. Graphene sheet shows maximum bonding density with bond length 0.195 nm and minimum bond energy when interfaced with silicon substrate at 15° orientation. Local deformation analysis reveals probability distribution with maximum strain levels of 0.134, 0.047 and 0.029 for 900 K, 300 K and 100 K, respectively in silicon surface for 15° oriented graphene whereas the maximum probable strain in graphene is about 0.041 irrespective of temperature. Silicon–silicon dimer formation is changed due to silicon–carbon bonding. These results may help further in band structure engineering of silicon–graphene lattice.

Item Type: Journal Article
Publication: Applied Surface Science
Publisher: Elsevier B.V.
Additional Information: The copyright for this article belongs to the Elsevier B.V.
Keywords: Bond; Graphene; Interface; Minimum energy; Molecular dynamics; Silicon; Strain; Temperature
Department/Centre: Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering)
Division of Interdisciplinary Sciences > Centre for Nano Science and Engineering
Date Deposited: 30 May 2022 04:32
Last Modified: 30 May 2022 04:32
URI: https://eprints.iisc.ac.in/id/eprint/72808

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