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Trinity College Dublin

Silicon nanowires

Research Field: 
Physics
Resource Type: 
Storage
Resource Type: 
Compute
Resource Type: 
Visualisation Support
Resource Type: 
Dedicated human Support
Resource Class: 
A
Lead PI: 
Prof. Stefano Sanvito
Abstract: 
Si(100) is a technologically important substrate for electronic device fabrication and has been the subject of intense study over the last forty years. Despite this big effort, many aspects are still open to debate. The details of the mechanism related to the surface reconstruction, for example, are still unclear as well as the chemisorption of H and P atoms on the surface. In addition, there has been growing interest in the properties of chemically passivated Si(100), particularly the use of hydrogen, since its small size and similar electronegativity minimizes stress and charge separation at the interface. H-passivated Si(100) surfaces are relatively air stable, allowing processing and functionalization with a wide range of chemical agents that has in turn led to sensor and device applications. The aim of this project is to perform computer simulations to clarify these unclear aspects by making use of density functional theory (DFT) techniques. We will make use of codes such as OpenMx, VASP and Smeagol to calculate electronic and transport properties.
Start Date: 
12/2010
Duration: 
12.00months

Last updated 10 Dec 2010Contact TCHPC: info | support.