Energetics and stability of dangling-bond silicon wires on H passivated Si(100)

Details Energetics and stability of dangling-bond silicon wires on H passivated Si(100) Energetics and stability of dangling-bond silicon wires on H passivated Si(100)

2012-03-12

arxiv.org/abs/1203.2548v1

Physics

Condensed Matter

Materials Science

8 pages, 6 figures

Scientific paper

We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating and Peierls distorted, however finite wires develop localized electronic states that can be of great use for molecular-based devices. The ground state solution of finite wires does not correspond to a geometrical distortion but rather to an antiferromagnetic ordering. For the stability of wires, the presence of abundant H atoms in nearby Si atoms can be a problem. We have evaluated the energy barriers for intradimer and intrarow diffusion finding all of them about 1 eV or larger, even in the case where a H impurity is already sitting on the wire. These results are encouraging for using dangling-bond wires in future devices.

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