Amritanshu Palaria

Geometry morphology and properties of 1 nm silicon nanowires

Geometry morphology and properties of 1 nm silicon nanowires Amritanshu Palaria, Alejandro Strachan, Gerhard Klimeck

Objective:

  • Investigate the structures and properties of ~1nm diameter 1-D silicon nano structures

Approach:

  • Anneal cyclically with reactive force-field
  • Refine using density functional theory
  • Investigate properties using density functional theory

Results:

  • 2 categories of energetically most stable Si nanowires (NW) of diameter ~ 1nm
  • Stable wires possess non-diamond tube-like geometries
  • Structural symmetry reduction at wire surface enhances stability and introduces bandgap
  • Pristine and H passivated wires span new bandgap ranges and possess unique properties

Impact:

  • New Si nanowires with new properties
  • Energy conversion devices, chemical sensors, CMOS scaling
  • General approach for exploration of new materials

Publications:

Powerpoint slide as pdf or as image below.

Amrit Palaria's Pages

Biography Overview (surface and strain effects in nanostructures) Geometry morphology and properties of 1 nm silicon nanowires from DFT and MD Adapting tight binding for non-bulk bonds Electronic properties of Si-Ge-Si heterostructures from tight binding Nano-material tools/ codes on nanoHUB

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