Size effects in surface reconstructed $<100>$ and $<110>$ silicon nanowires

Abstract

The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali and N. Lorente, Phys. Rev. Lett. {\bf 94}, 026805 (2005)] the reconstruction of facets can give rise to surface metallic states. In this work, we analyze the dependence of geometric and electronic structure features on the size of the wire and on the growth direction.

References in corpus (9)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Selfconsistent order-N density-functional calculations for very large systems
• Numerical atomic orbitals for linear scaling
• Linear-scaling ab-initio calculations for large and complex systems
• Systematic generation of finite-range atomic basis sets for linear-scaling calculations
• Metallic and semi-metallic <100> silicon nanowires
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• On the properties of surface reconstructed silicon nanowires

Cited by in corpus (2)

• Structural, electronic, and transport properties of silicon nanowires
• Elastic transport through dangling-bond silicon wires on H passivated Si(100)