Designing Opto-Electronic Nanomaterials Using First Principles Simulations


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The results of recent first principles simulations of the structural and opto-electronic of semiconductor nanomaterials will be presented. We will show how the opto-electronic properties of silicon nanomaterials can be controlled by altering their size, shape and surface structure. In particular we predict the dependence of the stability, optical gap, band structure, and transport properties of silicon quantum dots and wires on their size, crystal structure, growth direction, surface structure and surface chemistry.

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Journal: TechConnect Briefs
Volume: 1, Technical Proceedings of the 2006 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: May 7, 2006
Pages: 681 - 684
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9767985-6-5