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Issue 36, 2013
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Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study

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Abstract

Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.

Graphical abstract: Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study

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Publication details

The article was received on 16 Apr 2013, accepted on 11 Jul 2013 and first published on 16 Jul 2013


Article type: Paper
DOI: 10.1039/C3CP51621K
Citation: Phys. Chem. Chem. Phys., 2013,15, 15091-15097
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    Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study

    B. Schoeters, E. C. Neyts, U. Khalilov, G. Pourtois and B. Partoens, Phys. Chem. Chem. Phys., 2013, 15, 15091
    DOI: 10.1039/C3CP51621K

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