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Silicon nanowire band gap modification.

Michael Nolan1, Sean O'Callaghan, Giorgos Fagas

  • 1Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland. michael.nolan@tyndall.ie

Nano Letters
|January 11, 2007
PubMed
Summary
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Surface termination significantly alters the band gap of silicon nanowires. This modification, driven by functional group hybridization, competes with quantum confinement effects in 1 nm wires.

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Small-diameter silicon nanowires exhibit quantum confinement, leading to a direct band gap.
  • Previous studies confirm the diameter-dependent band gap for hydrogenated silicon nanowires.

Purpose of the Study:

  • Investigate band gap modification in 1 nm silicon nanowires.
  • Analyze the impact of different surface termination species on the band gap.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Simulations focused on silicon nanowires with approximately 1 nm diameter.

Main Results:

  • Quantum confinement causes a direct band gap that increases with decreasing nanowire diameter, regardless of surface termination.

Related Experiment Videos

  • Surface functionalization significantly shifts the band gap by up to 1 eV for a fixed cross-section.
  • Band gap shifts are attributed to hybridization between silicon valence bands and terminating group orbitals.

    • Conclusions:

    • Surface termination is a critical factor in tuning the electronic properties of silicon nanowires.
    • The interplay between surface functionalization and quantum confinement dictates the band gap in nanoscale silicon.