Molecular and electronic tuning of Si/carbon nanotube hybrid system

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  • Molecular and electronic tuning of Si carbon nanotube hybrid system

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<jats:p> In complex structures such as conjugated Si nanoparticles on carbon nanotubes (CNT), new properties arise out particle size control or nanoparticle–nanotube contact. In this work, the interaction of Si clusters (Si<jats:sub> <jats:italic>n</jats:italic> </jats:sub>, <jats:italic>n</jats:italic>=1–4) with metallic (5,5) single-wall carbon nanotube (SWCNT) is investigated using first principles calculations based on density functional theory, to show that electronic property of the Si/SWCNT system can change via Si–SWCNT conformation alone. Planar Si clusters on SWCNT exhibit the same metallic property regardless of size. However, once the planarity of Si<jats:sub> <jats:italic>n</jats:italic> </jats:sub> is lost, which happens when Si adsorption sites shifts towards the top and the Si–C bonds bend resulting to a buckled Si<jats:sub> <jats:italic>n</jats:italic> </jats:sub> configuration, a band gap of ∼0.32 eV in the entire Si/SWCNT system is introduced. The migration behavior of Si adatoms shows ease of cluster formation due to surface curvature. Such cluster formation can be accommodated by a distortion in the C–C bonds of CNT. Mechanism for the opening of the SWCNT band gap is presented. </jats:p>

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